ACCESSION: MSBNK-MSSJ-MSJ02400
RECORD_TITLE: Glc4; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 50 eV
DATE: 2023.01.30
AUTHORS: Yoshinao Wada, Osaka Women's and Children's Hospital, Osaka Prefectural Hospital Organization, 840 Murodou, Izumi City, Osaka 594-1101, Japan.
LICENSE: CC BY
COPYRIGHT: Yoshinao Wada, Osaka Women's and Children's Hospital, Osaka Prefectural Hospital Organization, 840 Murodou, Izumi City, Osaka 594-1101, Japan.
COMMENT: QTRAP 4500 is a "QqQ" type instrument. In MassBank, type QqQ is classified into "QQ". Stepsize is 0.10 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: The sample was injected by direct infusion.
CH$NAME: Glc4
CH$NAME: Isomaltosylmaltose
CH$NAME: Glc(a1-6)Glc(a1-4)Glc(a1-4)Glc
CH$COMPOUND_CLASS: Non-natural product.
CH$FORMULA: C24H42O21
CH$EXACT_MASS: 666.221865
CH$SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-10(29)12(31)17(36)23(43-8)45-20-7(3-27)42-24(18(37)14(20)33)44-19-6(2-26)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23-,24-/m1/s1
CH$LINK: CHEBI
151372
CH$LINK: CHEMSPIDER
22901073
CH$LINK: INCHIKEY
FPBCRLIOSBQLHS-QVTSYAGHSA-N
CH$LINK: PUBCHEM
CID:53810987
AC$INSTRUMENT: Triple Quad 4500 (AB Sciex Pte. Ltd., USA)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 667.229142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0229120000-395e6d034c4849446466
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
101 2 [C4H10O3-5H]+ 101.023322 0.023(230.91) OCCOCOC True
107.1 2 [C4H10O3+H]+ 107.070272 0.03(277.57) OCCC(O)CO True
109.0649 26 [C3H8O4+H]+ 109.049536 0.015(140.87) OCC(O)C(O)O True
121 3 [C4H10O4-H]+ 121.049533 0.05(409.37) OCCOC(O)CO True
127.0636 77 [C6H12O3-5H]+ 127.03897 0.025(193.84) OCC1OCCCC1O True
131.1 3 [C5H10O4-3H]+ 131.033883 0.066(504.32) OC1COCC(O)C1O True
133.1 2 [C5H12O4-3H]+ 133.049539 0.05(379.12) OCCC(O)C(O)CO True
135.1 6 [C5H12O4-H]+ 135.065189 0.035(257.67) OCCC(O)C(O)CO True
145.1334 185 [C6H12O4-3H]+ 145.049539 0.084(577.82) OCC1OCCC(O)C1O True
147 3 [C5H10O5-3H]+ 147.028802 0.029(195.93) OC1OCC(O)C(O)C1O True
151.1 4 [C5H12O5-H]+ 151.060108 0.04(264.01) OCCOC(O)C(O)CO True
155.0667 5 [C7H14O4-7H]+ 155.033879 0.033(211.66) OC1COC(OCC)CC1O True
157 4 [C7H14O4-5H]+ 157.049529 0.05(315.47) OCC1OC(OC)CCC1O True
163.0618 55 [C6H12O5-H]+ 163.060108 0.002(10.38) OCC1OCC(O)C(O)C1O True
168.9929 5 [C8H16O4-7H]+ 169.049535 0.057(335.13) OCC1OC(OCC)CCC1O True
173 4 [C7H14O5-5H]+ 173.044448 0.044(256.92) OC1COC(OCC)C(O)C1O True
175.1 4 [C7H14O5-3H]+ 175.060098 0.04(227.88) OCC1OC(OC)CC(O)C1O True
179.1 4 [C6H12O6-H]+ 179.055011 0.045(251.19) OCC1OC(O)C(O)C(O)C1O True
181.0453 14 [C6H12O6+H]+ 181.070661 0.025(140.08) OCC1OC(O)C(O)C(O)C1O True
183.064 14 [C6H14O6+H]+ 183.086317 0.022(121.91) OCC(O)COC(O)C(O)CO True
187 3 [C8H16O5-5H]+ 187.060103 0.06(321.41) OCC1OC(OCC)CC(O)C1O True
193 5 [C7H14O6-H]+ 193.070667 0.071(366.15) OCC1OC(OC)C(O)C(O)C1O True
195.1125 15 [C7H14O6+H]+ 195.086317 0.026(134.19) OCC1OC(OC)C(O)C(O)C1O True
197.1282 9 [C7H16O6+H]+ 197.101973 0.026(133.05) OCOC(CO)COCOCCO True
199.0714 25 [C6H14O7+H]+ 199.081236 0.01(49.41) OCC(O)OCC(O)C(O)C(O)O True
203 2 [C8H16O6-5H]+ 203.055022 0.055(271.05) OCCCOC1OCC(O)C(O)C1O True
205.2 7 [C9H18O5-H]+ 205.107059 0.093(452.93) OCCCOC1OC(CO)C(O)CC1 True
207 4 [C7H14O7-3H]+ 207.049936 0.05(241.24) OCOC1C(O)C(O)C(O)OC1CO True
209.1337 19 [C8H16O6+H]+ 209.101973 0.032(151.71) OCC1OC(OCC)C(O)C(O)C1O True
211.1972 9 [C8H18O6+H]+ 211.117613 0.08(376.84) OCCCOC(OC(CO)CO)CO True
213.1341 20 [C7H16O7+H]+ 213.096876 0.037(174.65) OCC(O)COC(O)C(O)C(O)CO True
220.98 3 [C8H16O7-3H]+ 221.065576 0.086(387.26) OCCOC1OC(CO)C(O)C(O)C1O True
223.1 21 [C8H16O7-H]+ 223.081226 0.019(84.15) OCCOC1OC(CO)C(O)C(O)C1O True
225.186 10 [C8H16O7+H]+ 225.096876 0.089(395.78) OCCOC1OC(CO)C(O)C(O)C1O True
227.0916 16 [C8H18O7+H]+ 227.112532 0.021(92.17) OCOC(CO)C(OCOCCO)CO True
231.1464 6 [C10H20O6-5H]+ 231.086318 0.06(259.93) OCC(O)CCOC1OC(CO)C(O)CC1 True
237.1462 19 [C9H18O7-H]+ 237.096882 0.049(207.97) OCCCOC1OC(CO)C(O)C(O)C1O True
239.2063 14 [C9H18O7+H]+ 239.112532 0.094(392) OCCCOC1OC(CO)C(O)C(O)C1O True
241.0736 29 [C8H16O8+H]+ 241.091795 0.018(75.47) OCC(O)OC1C(O)C(O)C(O)OC1CO True
245.1 4 [C10H20O7-7H]+ 245.065587 0.034(140.4) OCCCOC1OC(COC)C(O)C(O)C1O True
247.0286 4 [C10H20O7-5H]+ 247.081237 0.053(213.08) OCC(O)CCOC1OC(CO)C(O)C(O)C1 True
249.06 6 [C9H18O8-5H]+ 249.0605 0(2.01) OCC(OC)OC1C(O)C(O)C(O)OC1CO True
251 20 [C9H18O8-3H]+ 251.07615 0.076(303.39) OCCOCOC1C(O)C(O)C(O)OC1CO True
255.199 14 [C9H18O8+H]+ 255.10745 0.092(358.74) OCCOCOC1C(O)C(O)C(O)OC1CO True
263.1 13 [C10H20O8-5H]+ 263.07614 0.024(90.69) OCCOC(OCC1OCC(O)C(O)C1O)CO True
265 10 [C10H20O8-3H]+ 265.091791 0.092(346.38) OCC(O)CCOC1OC(CO)C(O)C(O)C1O True
265.1853 12 [C10H20O8-3H]+ 265.091791 0.094(352.62) OCC(O)CCOC1OC(CO)C(O)C(O)C1O True
266.98 10 [C9H18O9-3H]+ 267.071069 0.091(341.11) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
269.0794 21 [C9H18O9-H]+ 269.086719 0.007(27.2) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
275.1125 3 [C11H20O8-5H]+ 275.07614 0.036(132.16) OC1COC(OCC2OCC(O)C(O)C2O)CC1O True
277.17 15 [C11H22O8-5H]+ 277.091796 0.078(282.15) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
279.1802 57 [C11H22O8-3H]+ 279.107446 0.073(260.6) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
283.2031 16 [C11H22O8+H]+ 283.138746 0.064(227.24) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
291.195 8 [C12H22O8-3H]+ 291.107446 0.088(300.67) OCC1OC(OCC2OCC(O)C(O)C2O)CCC1O True
293 8 [C11H20O9-3H]+ 293.086725 0.087(295.99) OC1COC(OCC2OCC(O)C(O)C2O)C(O)C1O True
295.1794 19 [C11H20O9-H]+ 295.102375 0.077(260.94) OC1COC(OCC2OCC(O)C(O)C2O)C(O)C1O True
296.0111 2 [C11H22O9-2H]+ 296.110175 0.099(334.7) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1O False
297.2337 40 [C12H24O8+H]+ 297.154402 0.079(266.79) OCCC(O)C(O)CCOCC1OCC(O)C(O)C1O True
301.1 2 [C10H20O10+H]+ 301.112928 0.013(42.94) OCC(O)C(O)C(O)OCC1OC(O)C(O)C(O)C1O True
313.0917 9 [C11H22O10-H]+ 313.112934 0.021(67.82) OCCOC(OC1C(O)C(O)C(O)OC1CO)C(O)CO True
323.221 19 [C13H24O9-H]+ 323.133655 0.087(270.23) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
325.2216 88 [C13H24O9+H]+ 325.149305 0.072(222.29) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
326 1 [C11H22O11-4H]+ 326.084362 0.084(258.78) OCOCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO False
331.025 4 [C11H22O11+H]+ 331.123487 0.098(297.52) OCOCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
333.05 14 [C13H24O10-7H]+ 333.081639 0.032(95) OCCOC1OC(COC2OCC(O)C(O)C2)C(O)C(O)C1O True
336 19 [C12H22O11-6H]+ 336.068712 0.069(204.5) OCOC1COC(OC2C(O)C(O)C(O)OC2CO)C(O)C1O False
345.22 4 [C12H24O11+H]+ 345.139143 0.081(234.22) OCC(O)COC1OC(COC(O)C(O)CO)C(O)C(O)C1O True
349 5 [C13H26O11-9H]+ 349.076548 0.077(219.34) OCC(O)COC1OC(COC(O)CC(O)CO)C(O)C(O)C1O True
349.2 3 [C14H26O10-5H]+ 349.112914 0.087(249.39) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
353.1216 23 [C13H24O11-3H]+ 353.107843 0.014(38.96) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O True
361.2 2 [C12H24O12+H]+ 361.134046 0.066(182.6) OCC(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
363.2 8 [C15H28O10-5H]+ 363.12857 0.071(196.67) OCCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
381.1918 48 [C15H28O11-3H]+ 381.139154 0.053(138.11) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
385 6 [C13H26O13-5H]+ 385.097686 0.098(253.73) OCC(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
387.2 4 [C14H26O12+H]+ 387.149702 0.05(129.9) OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
391 5 [C15H28O12-9H]+ 391.087107 0.087(222.78) OCC1OC(OC)C(O)C(O)C1OC2OC(COC(O)C)C(O)C(O)C2O True
393.0375 6 [C15H28O12-7H]+ 393.102757 0.065(166.03) OCCOCC1OC(OC2C(O)C(O)C(OC)OC2CO)C(O)C(O)C1O True
399.1 2 [C14H26O13-3H]+ 399.113336 0.013(33.42) OCC(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
401.2604 43 [C15H28O12+H]+ 401.165358 0.095(236.86) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
403.1 2 [C14H26O13+H]+ 403.144636 0.045(110.73) OCC(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
407.2 4 [C16H30O12-7H]+ 407.118413 0.082(200.36) OCCCOC1OC(CO)C(OC2OC(COC)C(O)C(O)C2O)C(O)C1O True
409.2 4 [C16H30O12-5H]+ 409.134063 0.066(161.14) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
413.1 2 [C15H28O13-3H]+ 413.128961 0.029(70.11) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
415.1 2 [C15H28O13-H]+ 415.144611 0.045(107.47) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
417.1 2 [C15H28O13+H]+ 417.160261 0.06(144.48) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
419.05 4 [C14H28O14-H]+ 419.139545 0.09(213.69) OCC(O)C(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
421.2 2 [C14H28O14+H]+ 421.155195 0.045(106.37) OCC(O)C(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
423.2 4 [C17H32O12-5H]+ 423.149718 0.05(118.81) OCCC(OC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O)C(O)CO True
429.0833 4 [C15H28O14-3H]+ 429.123895 0.041(94.61) OCC(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
431.1167 2 [C15H28O14-H]+ 431.139545 0.023(52.99) OCC(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
433.2 4 [C15H28O14+H]+ 433.155195 0.045(103.43) OCC(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
435.1 4 [C15H30O14+H]+ 435.170851 0.071(162.84) OCOC(CO)C(OC1OC(CO)C(OC(O)C(O)C(O)CO)C(O)C1O)CO True
441.1 3 [C16H28O14-3H]+ 441.123895 0.024(54.17) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O True
447.1 7 [C16H30O14+H]+ 447.170851 0.071(158.47) OCC(O)C(O)COC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
453.2318 12 [C18H32O13-3H]+ 453.160272 0.072(157.82) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CCC1O True
457.0667 2 [C17H32O14-3H]+ 457.155176 0.088(193.57) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)CO True
459.3 2 [C18H34O13+H]+ 459.207228 0.093(201.99) OCCC(O)C(O)CCOCC1OC(OC2C(O)C(O)COC2CO)C(O)C(O)C1O True
461.1 2 [C16H30O15-H]+ 461.150104 0.05(108.66) OCC(O)C(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
465.0833 8 [C18H32O14-7H]+ 465.123875 0.041(87.24) OCC1OC(OC)C(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3)C(O)C(O)C2O True
475.2 2 [C17H30O15+H]+ 475.165754 0.034(72.07) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O True
477.1 3 [C17H32O15+H]+ 477.18141 0.081(170.63) OCC(O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(O)CO True
479.2 6 [C19H34O14-7H]+ 479.139531 0.06(126.19) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)CCC1O True
481.2269 8 [C19H34O14-5H]+ 481.155181 0.072(149.03) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)CCC1O True
487.1167 2 [C18H32O15-H]+ 487.16576 0.049(100.71) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
489.2 2 [C18H32O15+H]+ 489.18141 0.019(38) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
491.2 2 [C18H34O15+H]+ 491.197065 0.003(5.97) OCCC(O)C(O)C(O)COCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
497.04 2 [C18H34O16-9H]+ 497.113718 0.074(148.32) OCC1OC(O)C(O)C(O)C1OC(O)C(O)C(O)COC2OC(COC(O)C)C(O)C(O)C2O True
501.1 4 [C18H32O16-3H]+ 501.145013 0.045(89.83) OCOCC1OC(OC2COC(OC3C(O)C(O)C(O)OC3CO)C(O)C2O)C(O)C(O)C1O True
505.2 3 [C18H32O16+H]+ 505.176313 0.024(46.89) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
509.1 2 [C20H36O15-7H]+ 509.150121 0.05(98.45) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O True
517.2846 4 [C20H36O15+H]+ 517.212721 0.072(138.95) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O True
519.1 2 [C19H34O16+H]+ 519.191969 0.092(177.17) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O True
521.2 3 [C19H36O16+H]+ 521.207594 0.008(14.57) OCCOC1OC(CO)C(OC2OC(COC(OC(CO)CO)CO)C(O)C(O)C2O)C(O)C1O True
523.1 2 [C21H38O15-7H]+ 523.165746 0.066(125.68) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O True
529.2778 2 [C21H38O15-H]+ 529.212696 0.065(123.01) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O True
533.3 5 [C20H36O16+H]+ 533.207594 0.092(173.27) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
547.2 4 [C20H36O17-H]+ 547.186878 0.013(23.98) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
549.3 4 [C20H36O17+H]+ 549.202528 0.097(177.45) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
551.1 3 [C19H36O18-H]+ 551.181812 0.082(148.45) OCC(O)C(O)OCC1OC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
551.3 2 [C20H38O17+H]+ 551.218153 0.082(148.46) OCC(O)COC1OC(CO)C(OC2OC(COC(OC(CO)CO)CO)C(O)C(O)C2O)C(O)C1O True
557.1403 18 [C21H38O17-5H]+ 557.171203 0.031(55.47) OCC(O)COC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
565.1 3 [C20H36O18+H]+ 565.197462 0.097(172.47) OCC(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
565.3 6 [C21H40O17+H]+ 565.233839 0.066(117.04) OCCC(OC1OC(CO)C(OC2OC(COC(OC(CO)CO)CO)C(O)C(O)C2O)C(O)C1O)CO True
567.1667 2 [C20H38O18+H]+ 567.213087 0.046(81.79) OCOC(CO)C(OC1OC(CO)C(OC2OC(COC(O)C(O)CO)C(O)C(O)C2O)C(O)C1O)CO True
573.3 4 [C22H40O17-3H]+ 573.202539 0.097(170) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O)CO True
575.2667 6 [C21H38O18-3H]+ 575.181787 0.085(147.61) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
581.1 3 [C20H38O19-H]+ 581.192371 0.092(158.96) OCC(O)C(O)C(O)OCC1OC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
589.1 4 [C22H40O18-3H]+ 589.197473 0.097(165.46) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)CO True
613.1308 3 [C24H42O18-5H]+ 613.197448 0.067(108.7) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1 True
619.3 4 [C23H42O19-3H]+ 619.208032 0.092(148.5) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(O)CO True
621.3 3 [C23H42O19-H]+ 621.223682 0.076(122.84) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(O)CO True
631.17 3 [C24H42O19-3H]+ 631.208032 0.038(60.26) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1O True
637.2 1 [C23H40O20+H]+ 637.21858 0.019(29.16) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O True
PK$NUM_PEAK: 458
PK$PEAK: m/z int. rel.int.
101 58.82 2
105.2 70.59 2
107.1 58.82 2
109.0649 776.47 26
111.1 70.59 2
111.81 105.88 4
114.89 388.24 13
116.8 82.35 3
117.3 164.71 6
118.9 70.59 2
121 82.35 3
121.3 152.94 5
122.75 70.59 2
123.3 164.71 6
125.2 58.82 2
127.0636 2294.12 77
131.1 82.35 3
131.3 188.24 6
133.1 70.59 2
133.4 82.35 3
134.9 164.71 6
135.1 188.24 6
138.9 94.12 3
141.2 117.65 4
145.1334 5470.59 185
147 94.12 3
151.1 117.65 4
153.2 176.47 6
154.8 58.82 2
155.0667 141.18 5
157 129.41 4
158.2 58.82 2
161.4 47.06 2
163.0618 1623.53 55
165 152.94 5
165.4 270.59 9
166.9167 117.65 4
167.4 200 7
168.9929 152.94 5
169.4 117.65 4
170.8 94.12 3
171.2444 235.29 8
173 117.65 4
175.1 117.65 4
175.3 70.59 2
177.3 58.82 2
179.1 105.88 4
180.8 329.41 11
181.0453 411.76 14
181.275 494.12 17
182.8 141.18 5
183.064 400 14
183.4 141.18 5
185.2244 270.59 9
187 82.35 3
187.2 129.41 4
190.8 70.59 2
193 141.18 5
193.2778 164.71 6
195.1125 458.82 15
195.4 411.76 14
197.1282 258.82 9
199.0714 752.94 25
201.2227 200 7
203 47.06 2
205.2 200 7
206.8 70.59 2
207 117.65 4
207.2722 152.94 5
209.1337 576.47 19
211.1972 270.59 9
212.2 35.29 1
213.1341 600 20
213.5 152.94 5
215.1143 94.12 3
217.3 117.65 4
218.9 247.06 8
219.4333 94.12 3
220.98 94.12 3
221.3083 129.41 4
223.1 611.76 21
225.186 282.35 10
227.0916 470.59 16
228.9 70.59 2
229.5 105.88 4
231.1464 176.47 6
232.9 94.12 3
233.27 82.35 3
234.9 141.18 5
235.3182 211.76 7
237.1462 576.47 19
238.8364 164.71 6
239.2063 423.53 14
240.3 82.35 3
240.6455 141.18 5
241.0736 858.82 29
242.9 94.12 3
243.4 117.65 4
243.6 70.59 2
244.7833 58.82 2
245.1 105.88 4
246.7 58.82 2
247.0286 117.65 4
249.06 176.47 6
251 588.24 20
251.3168 623.53 21
252 105.88 4
252.2 105.88 4
252.8 270.59 9
253.0611 129.41 4
253.4179 270.59 9
254.4 35.29 1
255.199 411.76 14
256.3 105.88 4
256.8833 70.59 2
257.2 105.88 4
258.9 141.18 5
259.2 117.65 4
260.9 105.88 4
261.2 141.18 5
261.45 47.06 2
262.9361 388.24 13
263.1 388.24 13
263.4625 529.41 18
265 305.88 10
265.1853 341.18 12
266.98 282.35 10
267.4205 200 7
268.8 247.06 8
269.0794 635.29 21
269.4 564.71 19
270.8083 129.41 4
271.1 141.18 5
271.3 47.06 2
271.7 47.06 2
272.2125 82.35 3
272.8 47.06 2
274.8 129.41 4
275.1125 82.35 3
275.4 105.88 4
277.17 435.29 15
278.4 58.82 2
279.1802 1694.12 57
280.4 47.06 2
280.7 105.88 4
281.3409 964.71 33
283.2031 482.35 16
283.8 58.82 2
284.5 58.82 2
285.4 47.06 2
288.8312 129.41 4
289.2 152.94 5
289.5 141.18 5
291.195 235.29 8
291.5 70.59 2
293 223.53 8
293.225 235.29 8
294.1 82.35 3
295.1794 576.47 19
296.0111 70.59 2
297.2337 1188.24 40
298.9 58.82 2
299.2 58.82 2
301.1 70.59 2
301.3 70.59 2
303.2041 200 7
305.23 788.24 27
307.2671 3541.18 120
307.925 141.18 5
308.2 70.59 2
309.2983 3023.53 102
309.8 200 7
310.3 47.06 2
310.54 70.59 2
311.2813 1705.88 58
312.2532 200 7
312.725 105.88 4
313.0917 258.82 9
313.525 117.65 4
314.4 129.41 4
317.2206 317.65 11
317.5 117.65 4
319.2152 929.41 31
320.2 58.82 2
320.8 58.82 2
321.1111 188.24 6
322.8 176.47 6
323.221 576.47 19
325.2216 2611.76 88
326 35.29 1
327.3077 447.06 15
327.6 117.65 4
328.8222 58.82 2
329.3 35.29 1
330.1 47.06 2
330.8 35.29 1
331.025 105.88 4
331.5 117.65 4
333.05 411.76 14
335.2198 294.12 10
336 564.71 19
336.342 694.12 23
337.2972 29588 999
338.3417 164.71 6
339.2466 3705.88 125
339.8654 200 7
340.3222 164.71 6
340.9708 200 7
341.5267 258.82 9
341.8 58.82 2
342.1167 58.82 2
342.5 94.12 3
342.7 141.18 5
343.2611 129.41 4
345.22 117.65 4
346.9 105.88 4
347.2591 152.94 5
347.6 94.12 3
349 152.94 5
349.2 94.12 3
351.2501 1811.76 61
353.1216 694.12 23
353.85 70.59 2
354.2818 305.88 10
355.2735 3964.71 134
361 58.82 2
361.2 47.06 2
363.2 235.29 8
363.45 47.06 2
365.2895 576.47 19
366.8818 82.35 3
367.4125 164.71 6
368.4333 47.06 2
368.8 176.47 6
369 176.47 6
369.3 352.94 12
369.6 82.35 3
369.9 47.06 2
370.9 47.06 2
371.5 211.76 7
372.9286 188.24 6
373.3281 270.59 9
373.8375 58.82 2
374.5 211.76 7
374.8974 352.94 12
377.3 35.29 1
377.5 105.88 4
379.3 176.47 6
381.1918 1411.76 48
382.1 82.35 3
382.325 35.29 1
383.2578 17741 599
385 164.71 6
386.2 58.82 2
386.9 176.47 6
387.2 129.41 4
387.4 47.06 2
388 94.12 3
388.3 70.59 2
389.2 58.82 2
391 152.94 5
392.5 47.06 2
393.0375 176.47 6
393.53 82.35 3
395.1 35.29 1
396.8 82.35 3
397.32 141.18 5
397.6 105.88 4
398.9 58.82 2
399.1 47.06 2
399.5 94.12 3
400.2333 47.06 2
400.4 82.35 3
401.2604 1282.35 43
401.9 70.59 2
403.1 58.82 2
404.9 35.29 1
405.3125 82.35 3
405.6 82.35 3
407.2 129.41 4
408.9286 117.65 4
409.2 105.88 4
409.4 58.82 2
409.6 70.59 2
410.5 117.65 4
411.2674 447.06 15
413.1 58.82 2
415.1 58.82 2
415.3 35.29 1
416.8 35.29 1
417.1 47.06 2
418.8 94.12 3
419.05 117.65 4
419.3 82.35 3
419.57 164.71 6
421.2 47.06 2
421.5 58.82 2
422.9 82.35 3
423.2 117.65 4
425.2661 223.53 8
425.7 223.53 8
426.6 47.06 2
426.8 47.06 2
427.3 94.12 3
429.0833 117.65 4
431.1167 58.82 2
431.8 47.06 2
433.2 117.65 4
433.5875 82.35 3
435.1 117.65 4
437.34 129.41 4
439.35 282.35 10
440.9 70.59 2
441.1 82.35 3
441.4 82.35 3
442.4 176.47 6
445.02 94.12 3
445.5 47.06 2
446.4 35.29 1
447.1 200 7
447.5 94.12 3
449 47.06 2
450.7625 58.82 2
451 176.47 6
451.3 141.18 5
453.2318 352.94 12
453.7 176.47 6
455.3 82.35 3
457.0667 47.06 2
457.3 58.82 2
458.97 82.35 3
459.3 47.06 2
459.5 47.06 2
461.1 70.59 2
461.5 58.82 2
463.5 35.29 1
465.0833 235.29 8
465.4 164.71 6
465.9 105.88 4
467.3433 352.94 12
471.4 200 7
473.3 58.82 2
475.2 47.06 2
475.4 82.35 3
475.7 35.29 1
477.1 82.35 3
479.2 188.24 6
479.5542 223.53 8
480.9 129.41 4
481.2269 223.53 8
481.535 211.76 7
482 47.06 2
485 141.18 5
485.4 70.59 2
487.1167 58.82 2
489.2 47.06 2
489.5 58.82 2
491 47.06 2
491.2 70.59 2
493.425 188.24 6
495 141.18 5
495.345 258.82 9
497.04 70.59 2
497.6 82.35 3
498.1 152.94 5
498.3 141.18 5
498.6 117.65 4
499.1833 70.59 2
499.625 35.29 1
501.1 105.88 4
503 35.29 1
503.5 94.12 3
505.2 82.35 3
505.5 47.06 2
507.3564 223.53 8
509.1 47.06 2
509.58 141.18 5
510.8 35.29 1
513.3 129.41 4
517.2846 105.88 4
519.1 70.59 2
519.6 94.12 3
521.2 82.35 3
521.6 188.24 6
523.1 58.82 2
523.5656 152.94 5
529.2778 58.82 2
531 82.35 3
531.5 94.12 3
531.7 58.82 2
533.3 141.18 5
533.5 129.41 4
533.9 35.29 1
535.5303 458.82 15
535.8 117.65 4
536 58.82 2
537.4515 3741.18 126
539.4 94.12 3
541 35.29 1
542.4 82.35 3
547.2 117.65 4
547.6 152.94 5
549.3 117.65 4
549.6286 35.29 1
551.1 82.35 3
551.3 47.06 2
551.5 152.94 5
553.3 35.29 1
553.6 35.29 1
555.4071 94.12 3
557.1403 529.41 18
563.5118 4552.94 154
565.1 82.35 3
565.3 164.71 6
565.7 188.24 6
566.3 105.88 4
566.6166 58.82 2
567.1667 47.06 2
567.5 129.41 4
567.8167 58.82 2
573.3 117.65 4
573.5083 129.41 4
575.2667 188.24 6
575.6 164.71 6
576.6 35.29 1
581.1 82.35 3
583.7 35.29 1
585.4 47.06 2
586.9 35.29 1
589.1 105.88 4
589.4 94.12 3
591.5716 729.41 25
592.4 47.06 2
593.5446 8552.94 289
594.3 58.82 2
595 35.29 1
601.4 94.12 3
607.4 35.29 1
608.2 35.29 1
608.4 35.29 1
611.1 58.82 2
611.4437 152.94 5
613.1308 82.35 3
613.8 35.29 1
619.1 82.35 3
619.3 105.88 4
619.6 129.41 4
619.8 58.82 2
621.3 94.12 3
621.6 47.06 2
631 70.59 2
631.17 82.35 3
631.6333 47.06 2
637.2 35.29 1
649 117.65 4
649.4774 176.47 6
651.4 58.82 2
667.5098 517.65 17
//
