ACCESSION: MSBNK-MSSJ-MSJ02399
RECORD_TITLE: Glc4; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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: splash10-0019-0119130000-f20e91d71caaff456a34
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
103.1 1 [C4H10O3-3H]+ 103.038972 0.061(591.93) OCCC(O)CO True
109.0727 8 [C3H8O4+H]+ 109.049536 0.023(212.38) OCC(O)C(O)O True
115 3 [C5H12O3-5H]+ 115.03897 0.039(338.87) OCCC(O)C(O)C True
121 2 [C4H10O4-H]+ 121.049533 0.05(409.37) OCCOC(O)CO True
126.9719 45 [C6H12O3-5H]+ 127.03897 0.067(528.23) OCC1OCCCC1O True
133.1 3 [C5H12O4-3H]+ 133.049539 0.05(379.12) OCCC(O)C(O)CO True
135 3 [C5H10O4+H]+ 135.065184 0.065(482.84) OC1COCC(O)C1O True
135.2 4 [C6H14O3+H]+ 135.101576 0.098(727.99) OCCC(O)C(O)CC True
137.11 3 [C5H12O4+H]+ 137.080839 0.029(212.68) OCCC(O)C(O)CO True
145.0856 97 [C6H12O4-3H]+ 145.049539 0.036(248.55) OCC1OCCC(O)C1O True
149.1 2 [C6H12O4+H]+ 149.080839 0.019(128.51) OCC1OCCC(O)C1O True
151 1 [C5H12O5-H]+ 151.060108 0.06(398.07) OCCOC(O)C(O)CO True
163.0542 82 [C6H12O5-H]+ 163.060108 0.006(36.23) OCC1OCC(O)C(O)C1O True
173.1 7 [C7H14O5-5H]+ 173.044448 0.056(320.92) OC1COC(OCC)C(O)C1O True
175.1167 2 [C7H14O5-3H]+ 175.060098 0.057(323.22) OCC1OC(OC)CC(O)C1O True
181.1 6 [C6H12O6+H]+ 181.070661 0.029(162) OCC1OC(O)C(O)C(O)C1O True
185.1313 4 [C8H16O5-7H]+ 185.044453 0.087(469.11) OCCCOC1OCC(O)C(O)C1 True
187 4 [C8H16O5-5H]+ 187.060103 0.06(321.41) OCC1OC(OCC)CC(O)C1O True
195.1 7 [C7H14O6+H]+ 195.086317 0.014(70.13) OCC1OC(OC)C(O)C(O)C1O True
205.1 1 [C8H16O6-3H]+ 205.070672 0.029(142.99) OCC1OC(OCC)C(O)C(O)C1O True
207.2 3 [C9H18O5+H]+ 207.122709 0.077(373.03) OCCCOC1OC(CO)C(O)CC1 True
209.2 4 [C8H16O6+H]+ 209.101973 0.098(468.58) OCC1OC(OCC)C(O)C(O)C1O True
213.0462 5 [C7H16O7+H]+ 213.096876 0.051(237.86) OCC(O)COC(O)C(O)C(O)CO True
215 2 [C9H18O6-7H]+ 215.055012 0.055(255.87) OCC(O)CCOC1OCC(O)C(O)C1 True
223.1357 3 [C8H16O7-H]+ 223.081226 0.054(244.13) OCCOC1OC(CO)C(O)C(O)C1O True
225.0143 4 [C8H16O7+H]+ 225.096876 0.083(366.98) OCCOC1OC(CO)C(O)C(O)C1O True
227 3 [C7H16O8-H]+ 227.076145 0.076(335.44) OCC(O)C(O)OCC(O)C(O)C(O)O True
227.2 4 [C8H18O7+H]+ 227.112532 0.087(384.98) OCOC(CO)C(OCOCCO)CO True
233.2 2 [C10H20O6-3H]+ 233.101968 0.098(420.38) OCC(O)CCOC1OC(CO)C(O)CC1 True
239.2 15 [C9H18O7+H]+ 239.112532 0.087(365.67) OCCCOC1OC(CO)C(O)C(O)C1O True
243.2 4 [C8H18O8+H]+ 243.10745 0.093(380.55) OCCOC(OCC(O)C(O)C(O)O)CO True
259 4 [C11H22O7-7H]+ 259.081242 0.081(313.68) OCC(O)C(O)CCOC1OC(CO)C(O)CC1 True
263.0929 5 [C10H20O8-5H]+ 263.07614 0.017(63.7) OCCOC(OCC1OCC(O)C(O)C1O)CO True
265 3 [C10H20O8-3H]+ 265.091791 0.092(346.38) OCC(O)CCOC1OC(CO)C(O)C(O)C1O True
265.2 3 [C11H22O7-H]+ 265.128193 0.072(270.77) OCC(O)C(O)CCOC1OC(CO)C(O)CC1 True
267.0125 2 [C9H18O9-3H]+ 267.071069 0.059(219.35) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
269.2421 9 [C11H24O7+H]+ 269.159468 0.083(306.91) OCCC(O)C(O)CCOCCC(O)C(O)CO True
271.135 6 [C9H18O9+H]+ 271.102369 0.033(120.35) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
273.1125 2 [C9H20O9+H]+ 273.118025 0.006(20.23) OCCOC(OCC(O)C(O)C(O)O)C(O)CO True
277.1 2 [C11H22O8-5H]+ 277.091796 0.008(29.61) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
279.2049 12 [C11H22O8-3H]+ 279.107446 0.097(349.04) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
281.1033 10 [C10H20O9-3H]+ 281.086725 0.017(58.97) OCCOC(OC1C(O)C(O)C(O)OC1CO)CO True
303 2 [C12H22O9-7H]+ 303.071049 0.071(234.49) OC1COC(OCC2OC(OC)C(O)C(O)C2O)CC1O True
309.1774 39 [C12H22O9-H]+ 309.118 0.059(192.12) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
313.1771 14 [C11H22O10-H]+ 313.112934 0.064(204.89) OCCOC(OC1C(O)C(O)C(O)OC1CO)C(O)CO True
323.1707 13 [C12H22O10-3H]+ 323.097284 0.073(227.18) OCC1OC(OCC2OC(O)C(O)C(O)C2O)CC(O)C1O True
325.176 65 [C12H22O10-H]+ 325.112934 0.063(193.94) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
331.2 4 [C11H22O11+H]+ 331.123487 0.077(231.02) OCOCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
333.1 5 [C13H24O10-7H]+ 333.081639 0.018(55.12) OCCOC1OC(COC2OCC(O)C(O)C2)C(O)C(O)C1O True
335.1572 3 [C13H24O10-5H]+ 335.097289 0.06(178.75) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CC(O)C1O True
336.0275 23 [C12H22O11-6H]+ 336.068712 0.041(122.65) OCOC1COC(OC2C(O)C(O)C(O)OC2CO)C(O)C1O False
338.14 4 [C12H22O11-4H]+ 338.084362 0.056(164.54) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O False
340.1 5 [C12H22O11-2H]+ 340.100012 0(0.04) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O False
343.1 4 [C12H22O11+H]+ 343.123487 0.023(68.46) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
347.1867 5 [C14H26O10-7H]+ 347.097264 0.089(257.6) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
349.0889 4 [C14H26O10-5H]+ 349.112914 0.024(68.79) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
351.1231 45 [C13H24O11-5H]+ 351.092193 0.031(88.02) OCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O True
353.2261 11 [C14H26O10-H]+ 353.144214 0.082(231.82) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
355.2508 183 [C14H26O10+H]+ 355.159864 0.091(255.98) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
361.2 3 [C12H24O12+H]+ 361.134046 0.066(182.6) OCC(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
365.1683 27 [C14H26O11-5H]+ 365.107848 0.06(165.54) OCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
368 1 [C13H24O12-4H]+ 368.094921 0.095(257.94) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO False
369.1 12 [C13H24O12-3H]+ 369.102746 0.003(7.44) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
371.1688 8 [C13H24O12-H]+ 371.118396 0.05(135.8) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
373.1724 16 [C13H24O12+H]+ 373.134046 0.038(102.78) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
379.15 3 [C15H28O11-5H]+ 379.123504 0.026(69.88) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
381.2287 95 [C15H28O11-3H]+ 381.139154 0.09(234.89) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
387.2 2 [C14H26O12+H]+ 387.149702 0.05(129.9) OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
395.2 4 [C15H28O12-5H]+ 395.118407 0.082(206.46) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
397 4 [C14H26O13-5H]+ 397.097686 0.098(246.06) OCC(O)C(O)OC1COC(OC2C(O)C(O)C(O)OC2CO)C(O)C1O True
399.0182 4 [C14H26O13-3H]+ 399.113336 0.095(238.42) OCC(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
401.2664 297 [C16H32O11+H]+ 401.201734 0.065(161.15) OCCC(O)C(O)CCOCC1OC(OC(CO)CCO)C(O)C(O)C1O True
407.1333 1 [C16H30O12-7H]+ 407.118413 0.015(36.57) OCCCOC1OC(CO)C(OC2OC(COC)C(O)C(O)C2O)C(O)C1O True
409.2 5 [C16H30O12-5H]+ 409.134063 0.066(161.14) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
411.2067 20 [C16H30O12-3H]+ 411.149713 0.057(138.59) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
415.1 1 [C15H28O13-H]+ 415.144611 0.045(107.47) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
421.2 1 [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
425.1333 3 [C16H30O13-5H]+ 425.128966 0.004(10.19) OCCOC(OCC1OC(OC2C(O)C(O)COC2CO)C(O)C(O)C1O)CO True
431.3 3 [C17H34O12+H]+ 431.212294 0.088(203.35) OCCC(O)C(O)CCOCC1OC(OC(CCO)C(O)CO)C(O)C(O)C1O True
433.175 3 [C15H28O14+H]+ 433.155195 0.02(45.72) OCC(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
443.1 2 [C16H28O14-H]+ 443.139545 0.04(89.25) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O True
445.1 1 [C16H28O14+H]+ 445.155195 0.055(124.01) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O True
448.2 1 [C16H32O14]+ 448.178651 0.021(47.63) OCC(O)C(OC1OC(COC(OC(CO)CO)CO)C(O)C(O)C1O)C(O)CO False
453.25 2 [C18H32O13-3H]+ 453.160272 0.09(197.97) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CCC1O True
457.2 4 [C17H30O14-H]+ 457.155201 0.045(97.99) OCC1OCC(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O True
459.1 1 [C16H30O15-3H]+ 459.134454 0.034(75.05) OCC(O)C(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
463.2 3 [C16H30O15+H]+ 463.165754 0.034(73.93) OCC(O)C(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
467.2 6 [C18H32O14-5H]+ 467.139525 0.06(129.44) OCC1OC(OCC2OC(OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C2O)CCC1O True
473.1 2 [C17H30O15-H]+ 473.150104 0.05(105.91) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O True
475.1 2 [C17H30O15+H]+ 475.165754 0.066(138.4) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O True
475.275 2 [C18H34O14+H]+ 475.202131 0.073(153.32) OCCC(O)C(O)C(O)COCC1OC(OC2C(O)C(O)COC2CO)C(O)C(O)C1O True
483.2 1 [C18H32O15-5H]+ 483.13446 0.066(135.64) OCC1OC(OC)C(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O True
487.1 1 [C18H32O15-H]+ 487.16576 0.066(135) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
495.1 4 [C19H34O15-7H]+ 495.134465 0.034(69.61) OCCOC1OC(CO)C(OC2OC(COC3OCC(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
499.26 2 [C19H34O15-3H]+ 499.165765 0.094(188.75) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)CC(O)C1O True
501.1 1 [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
503.25 3 [C18H32O16-H]+ 503.160663 0.089(177.52) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
513.2 1 [C19H34O16-5H]+ 513.145019 0.055(107.13) OCCOC1OC(CO)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
517.1 2 [C19H34O16-H]+ 517.176319 0.076(147.59) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)C(O)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
519.3 2 [C20H38O15+H]+ 519.228346 0.072(137.98) OCCCOC1OC(CO)C(OC2OC(COC(OC(CO)CO)C)C(O)C(O)C2O)C(O)C1O True
521.1071 5 [C18H34O17-H]+ 521.171253 0.064(123.11) OCC(O)OCC1OC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
531.1 2 [C19H34O17-3H]+ 531.155603 0.056(104.69) OCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
541.2 1 [C21H38O16-5H]+ 541.17633 0.024(43.74) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
547.2 3 [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
549.2 2 [C20H36O17+H]+ 549.202528 0.003(4.6) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
553.1428 3 [C22H40O16-7H]+ 553.176305 0.034(60.57) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O)CO True
557.1639 17 [C21H38O17-5H]+ 557.171203 0.007(13.11) OCC(O)COC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
565.27 5 [C20H36O18+H]+ 565.197462 0.073(128.32) OCC(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
569.1 2 [C22H40O17-7H]+ 569.171239 0.071(125.18) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(COC(OCC)C)C(O)C(O)C3O)C(O)C2O True
573.1 4 [C21H38O18-5H]+ 573.166137 0.066(115.4) OCC(OC)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
575.256 8 [C21H38O18-3H]+ 575.181787 0.074(129.01) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
579.1 1 [C20H38O19-3H]+ 579.176721 0.077(132.48) 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
581.15 3 [C20H38O19-H]+ 581.192371 0.042(72.91) 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
583.1833 2 [C23H42O17-7H]+ 583.186864 0.004(6.11) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O)C(O)CO True
585.1 2 [C22H38O18-5H]+ 585.166137 0.066(113.04) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OC(COC4OCC(O)C(O)C4)C(O)C(O)C3O)C(O)C2O True
589.275 2 [C22H40O18-3H]+ 589.197473 0.078(131.56) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)CO True
595.3 2 [C21H38O19+H]+ 595.208021 0.092(154.51) OCC(O)C(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
603.1 2 [C22H38O19-3H]+ 603.176721 0.077(127.21) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O True
605.1 2 [C22H40O19-3H]+ 605.192346 0.092(152.61) OCCOC(OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O)CO True
613.1743 34 [C24H42O18-5H]+ 613.197448 0.023(37.75) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1 True
619.2625 5 [C23H42O19-3H]+ 619.208032 0.054(87.96) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(O)CO True
621.2833 4 [C23H42O19-H]+ 621.223682 0.06(95.96) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(O)CO True
625.3 1 [C22H40O20+H]+ 625.21858 0.081(130.21) OCC(O)C(O)C(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
631.1973 7 [C24H42O19-3H]+ 631.208032 0.011(17) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1O True
637.2 4 [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: 448
PK$PEAK: m/z int. rel.int.
103.1 48.78 1
107.3 60.98 2
108.8 353.66 10
109.0727 292.68 8
114.8 73.17 2
115 109.76 3
115.2 85.37 2
118.8 48.78 1
121 73.17 2
122.9 60.98 2
126.9719 1548.78 45
133.1 109.76 3
134.8 97.56 3
135 97.56 3
135.2 134.15 4
137.11 109.76 3
145.0856 3378.05 97
147.1 73.17 2
149.1 73.17 2
151 48.78 1
153.2 85.37 2
156.8 36.59 1
161.3 85.37 2
163.0542 2841.46 82
165.14 73.17 2
167.2 134.15 4
167.4 73.17 2
169.3 109.76 3
171.2 73.17 2
171.4 73.17 2
172.9 85.37 2
173.1 243.9 7
175.1167 73.17 2
175.4 109.76 3
176.9 73.17 2
181.1 207.32 6
182.8 60.98 2
183 48.78 1
183.2 48.78 1
184.7 36.59 1
184.9 121.95 4
185.1313 134.15 4
187 134.15 4
192.9 109.76 3
194.7 121.95 4
195.1 231.71 7
196.8 182.93 5
197.5 60.98 2
198.85 85.37 2
199.3 170.73 5
205.1 48.78 1
206.9 60.98 2
207.2 109.76 3
208.5 60.98 2
208.9 85.37 2
209.2 146.34 4
209.4 97.56 3
210.9 109.76 3
211.3 134.15 4
212.8 85.37 2
213.0462 170.73 5
213.3286 121.95 4
215 73.17 2
215.3 158.54 5
222.7 48.78 1
223.1357 109.76 3
225.0143 146.34 4
226.6 60.98 2
226.8 97.56 3
227 97.56 3
227.2 146.34 4
228.875 73.17 2
229.2 48.78 1
230.7 121.95 4
231.4 109.76 3
232.9417 85.37 2
233.2 85.37 2
234.775 73.17 2
235.5 121.95 4
237.3133 85.37 2
238.8692 85.37 2
239.2 536.59 15
239.8 60.98 2
240.3 60.98 2
240.7 146.34 4
241.2619 268.29 8
243.2 121.95 4
246.7 48.78 1
247.2 207.32 6
249.2 97.56 3
250.8417 85.37 2
251.39 219.51 6
252.9 134.15 4
253.4 146.34 4
254.9 231.71 7
255.34 109.76 3
255.5 109.76 3
256.5 85.37 2
256.8722 158.54 5
259 121.95 4
259.2 85.37 2
259.48 97.56 3
260.9 121.95 4
262.5 73.17 2
262.8 109.76 3
263.0929 158.54 5
263.4062 182.93 5
265 97.56 3
265.2 97.56 3
266.3 73.17 2
267.0125 85.37 2
267.4 182.93 5
268 48.78 1
269.2421 329.27 9
270.9 134.15 4
271.135 219.51 6
271.3 219.51 6
272 60.98 2
273.1125 85.37 2
275.2917 134.15 4
276.8125 73.17 2
277.1 85.37 2
277.4 158.54 5
277.6 73.17 2
279.2049 414.63 12
279.8 73.17 2
280.2 60.98 2
281.1033 353.66 10
282.7 134.15 4
283 207.32 6
283.4 134.15 4
283.6 134.15 4
285 134.15 4
288.7 146.34 4
289.2 207.32 6
290.9143 97.56 3
291.3 158.54 5
292.9 195.12 6
293.2441 231.71 7
293.65 85.37 2
295.3358 353.66 10
296.4 60.98 2
297.3337 658.54 19
298.9 73.17 2
299.2611 134.15 4
300.8 48.78 1
302.7 85.37 2
303 85.37 2
303.3 134.15 4
305.2714 292.68 8
307.2315 865.85 25
307.9 195.12 6
308.1 146.34 4
308.5095 158.54 5
309.1774 1365.85 39
310.2833 60.98 2
311.2473 670.73 19
311.8 85.37 2
312.2639 280.49 8
312.5 231.71 7
313.1771 487.8 14
313.6 170.73 5
314.4 146.34 4
314.8 36.59 1
317.2 85.37 2
317.6 48.78 1
318.9 378.05 11
319.2679 439.02 13
319.7 146.34 4
320.9 121.95 4
321.3 134.15 4
322.6286 121.95 4
323.1707 463.41 13
325.176 2268.29 65
327.1667 402.44 12
327.4583 256.1 7
328.4 36.59 1
328.8 85.37 2
330.8 85.37 2
331.2 146.34 4
333.1 158.54 5
333.6182 85.37 2
335.1572 97.56 3
335.5 97.56 3
335.7278 158.54 5
336.0275 792.68 23
336.318 1073.17 31
336.5942 1670.73 48
337.2991 34756 999
338.14 146.34 4
338.5636 170.73 5
339.2688 1756.1 50
340.1 158.54 5
340.5214 134.15 4
340.7 121.95 4
340.9 402.44 12
341.3123 670.73 19
341.9937 182.93 5
342.3 134.15 4
343.1 134.15 4
343.4 109.76 3
345.6 36.59 1
347.1867 170.73 5
347.6 134.15 4
349.0889 121.95 4
349.7562 109.76 3
350.3889 390.24 11
350.6 451.22 13
351.1231 1548.78 45
353.2261 365.85 11
354.35 243.9 7
355.2508 6378.05 183
356.3 60.98 2
357.5 109.76 3
358.8 48.78 1
360.8 60.98 2
361.2 109.76 3
362.6 73.17 2
362.9467 134.15 4
363.3 219.51 6
363.6 48.78 1
364.2 97.56 3
364.5 195.12 6
364.7 195.12 6
365.1683 926.83 27
365.9 73.17 2
366.8 73.17 2
367.2522 182.93 5
367.5 195.12 6
368 36.59 1
369.1 402.44 12
369.4575 280.49 8
370.1 73.17 2
370.5 48.78 1
371.1688 268.29 8
373.1724 548.78 16
374.7 207.32 6
375.0857 134.15 4
377.3 60.98 2
378 60.98 2
378.36 73.17 2
378.6 60.98 2
378.8 73.17 2
379.15 97.56 3
379.5167 60.98 2
381.2287 3304.88 95
382.3 256.1 7
383.2593 22610 650
384.3 182.93 5
384.5 146.34 4
384.7 36.59 1
385.3 60.98 2
386 48.78 1
387.2 60.98 2
388 170.73 5
388.2 48.78 1
388.7 36.59 1
389 97.56 3
389.3 121.95 4
390.975 109.76 3
392.7709 304.88 9
393.3 207.32 6
393.6 85.37 2
393.9 60.98 2
394.5 48.78 1
395.2 146.34 4
397 134.15 4
399.0182 121.95 4
399.4 85.37 2
400 134.15 4
401.2664 10317 297
402.8583 85.37 2
403.3 36.59 1
407.1333 48.78 1
409.2 170.73 5
409.6 134.15 4
410.5 85.37 2
410.8 146.34 4
411.2067 682.93 20
412.8 97.56 3
413.2 85.37 2
413.9 48.78 1
415.1 48.78 1
415.3 48.78 1
418.98 97.56 3
419.3 60.98 2
420.4 48.78 1
421.2 48.78 1
423 60.98 2
423.5364 60.98 2
424.5167 60.98 2
425.1333 97.56 3
425.5 134.15 4
428.8 158.54 5
429.3 219.51 6
429.5 195.12 6
431.3 97.56 3
431.5 60.98 2
432.7 158.54 5
432.9 158.54 5
433.175 97.56 3
435.3 73.17 2
435.6 48.78 1
439.3 170.73 5
439.5 121.95 4
440.8 73.17 2
441.2 36.59 1
441.6 36.59 1
443.1 85.37 2
445.1 36.59 1
445.3333 48.78 1
447.4 60.98 2
447.7 48.78 1
448.2 36.59 1
450.6 60.98 2
451 134.15 4
451.6 97.56 3
452.9 85.37 2
453.25 60.98 2
457.2 134.15 4
459.1 48.78 1
463.2 109.76 3
465.6 48.78 1
467.2 195.12 6
467.64 85.37 2
468.9 121.95 4
473.1 73.17 2
475.1 73.17 2
475.275 73.17 2
478.2 48.78 1
479.4 134.15 4
481 121.95 4
481.37 121.95 4
481.7 121.95 4
483.2 36.59 1
487.1 36.59 1
489 97.56 3
493.35 109.76 3
495.1 146.34 4
495.5 121.95 4
496.1 48.78 1
497.3 146.34 4
497.5 134.15 4
498.1 134.15 4
498.475 146.34 4
498.9 121.95 4
499.26 73.17 2
501.1 48.78 1
501.7 73.17 2
503.25 97.56 3
503.6 36.59 1
506.9 48.78 1
507.5 97.56 3
509.6 36.59 1
510.8 48.78 1
511.3 48.78 1
511.6 85.37 2
513.2 36.59 1
517.1 85.37 2
517.63 85.37 2
519.1 73.17 2
519.3 85.37 2
519.6 121.95 4
521.1071 158.54 5
523.4 85.37 2
528.6 36.59 1
529 36.59 1
531.1 85.37 2
531.5 85.37 2
533.5 85.37 2
534.9 146.34 4
535.4061 463.41 13
537.4593 6731.71 193
538.3 73.17 2
541.2 36.59 1
547.2 97.56 3
547.5 207.32 6
549.2 60.98 2
549.4222 60.98 2
553.1428 97.56 3
553.6 73.17 2
554.4 85.37 2
555.0461 170.73 5
555.4 256.1 7
555.6 378.05 11
557.1639 585.37 17
558.9 60.98 2
560.8 85.37 2
563.5 3731.71 107
564.5 36.59 1
565.27 170.73 5
565.5 73.17 2
566.0714 121.95 4
566.475 73.17 2
567.39 109.76 3
567.7333 48.78 1
569.1 60.98 2
569.3 48.78 1
573.1 121.95 4
573.5 48.78 1
574.9 219.51 6
575.256 268.29 8
575.8 60.98 2
577 60.98 2
579.1 36.59 1
581.15 109.76 3
581.4 146.34 4
583.1833 60.98 2
583.7333 48.78 1
585.1 85.37 2
589.275 73.17 2
591.4548 695.12 20
592.3 48.78 1
593.515 17146 493
594.5 97.56 3
594.725 73.17 2
595.1 73.17 2
595.3 73.17 2
600.9 109.76 3
601.3 60.98 2
603.1 73.17 2
605.1 85.37 2
606.4 36.59 1
607.7 146.34 4
608.2 97.56 3
611.4687 829.27 24
612.5 60.98 2
613.1743 1182.93 34
613.9 36.59 1
619.2625 158.54 5
621.2833 121.95 4
625.3 48.78 1
625.5 36.59 1
626.5 109.76 3
629.5 60.98 2
631.1973 243.9 7
631.6 85.37 2
631.8 73.17 2
637.2 134.15 4
637.4769 292.68 8
637.9 109.76 3
641.2 36.59 1
648.7 73.17 2
649.498 1390.24 40
650.1 97.56 3
666.1667 48.78 1
666.5 121.95 4
667.5046 3036.59 87
//
