ACCESSION: MSBNK-MSSJ-MSJ02398
RECORD_TITLE: Glc4; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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: splash10-00kr-0109135000-58651a07fc604cc16af4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
109 3 [C3H8O4+H]+ 109.049536 0.05(454.46) OCC(O)C(O)O True
113.1 1 [C5H10O3-5H]+ 113.023322 0.077(677.96) OC1COCCC1O True
115.1 2 [C5H10O3-3H]+ 115.038972 0.061(530.22) OC1COCCC1O True
127.0252 23 [C6H12O3-5H]+ 127.03897 0.014(108.4) OCC1OCCCC1O True
145.0622 66 [C6H12O4-3H]+ 145.049539 0.013(87.28) OCC1OCCC(O)C1O True
153.1 2 [C5H12O5+H]+ 153.075758 0.024(158.34) OCCOC(O)C(O)CO True
163.0972 142 [C6H12O5-H]+ 163.060108 0.037(227.42) OCC1OCC(O)C(O)C1O True
167.1 2 [C6H14O5+H]+ 167.091398 0.009(51.48) OCC(OC)OC(CO)CO True
177.116 3 [C7H14O5-H]+ 177.075748 0.04(227.26) OCC1OC(OC)CC(O)C1O True
185.1 3 [C8H16O5-7H]+ 185.044453 0.056(300.09) OCCCOC1OCC(O)C(O)C1 True
195 3 [C7H14O6+H]+ 195.086317 0.086(442.65) OCC1OC(OC)C(O)C(O)C1O True
223 3 [C8H16O7-H]+ 223.081226 0.081(364.24) OCCOC1OC(CO)C(O)C(O)C1O True
227.2 2 [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
253.2 2 [C10H20O7+H]+ 253.128187 0.072(283.62) OCC(O)CCOC1OC(CO)C(O)C(O)C1 True
256 1 [C11H22O7-10H]+ 256.057767 0.058(225.65) OCCCOC1OC(COCC)C(O)C(O)C1O False
257.2 3 [C9H20O8+H]+ 257.123091 0.077(299.03) OCOC(CO)C(OC(OCCO)CO)CO True
263.1615 4 [C10H20O8-5H]+ 263.07614 0.085(324.36) OCCOC(OCC1OCC(O)C(O)C1O)CO True
265.1 2 [C10H20O8-3H]+ 265.091791 0.008(30.97) OCC(O)CCOC1OC(CO)C(O)C(O)C1O True
267.1 4 [C10H20O8-H]+ 267.107441 0.007(27.86) OCC(O)CCOC1OC(CO)C(O)C(O)C1O True
271.0298 5 [C9H18O9+H]+ 271.102369 0.073(267.75) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
277.1167 3 [C11H22O8-5H]+ 277.091796 0.025(89.87) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
279.2 2 [C11H22O8-3H]+ 279.107446 0.093(331.5) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
281.1 3 [C10H20O9-3H]+ 281.086725 0.013(47.23) OCCOC(OC1C(O)C(O)C(O)OC1CO)CO True
283.1 2 [C10H20O9-H]+ 283.102375 0.002(8.39) OCCOC(OC1C(O)C(O)C(O)OC1CO)CO True
289.1689 17 [C12H22O8-5H]+ 289.091796 0.077(266.64) OCC1OC(OCC2OCC(O)C(O)C2O)CCC1O True
295 3 [C10H20O10-5H]+ 295.065978 0.066(223.65) OCC(O)C(O)C(O)OCC1OC(O)C(O)C(O)C1O True
297.1938 4 [C11H20O9+H]+ 297.118025 0.076(254.97) OC1COC(OCC2OCC(O)C(O)C2O)C(O)C1O True
299.2 3 [C11H22O9+H]+ 299.13365 0.066(221.76) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1O True
307.0471 6 [C12H22O9-3H]+ 307.10235 0.055(179.94) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
309.1934 23 [C12H22O9-H]+ 309.118 0.075(243.86) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
312.1 2 [C11H22O10-2H]+ 312.105109 0.005(16.37) OCCOC(OC1C(O)C(O)C(O)OC1CO)C(O)CO False
313.1333 15 [C11H22O10-H]+ 313.112934 0.02(65.04) OCCOC(OC1C(O)C(O)C(O)OC1CO)C(O)CO True
321.2 2 [C13H24O9-3H]+ 321.118005 0.082(255.28) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
322.108 3 [C12H22O10-4H]+ 322.089459 0.019(57.56) OCC1OC(OCC2OC(O)C(O)C(O)C2O)CC(O)C1O False
322.9758 7 [C11H22O11-7H]+ 323.060887 0.085(263.45) OCOCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
325.1014 114 [C12H22O10-H]+ 325.112934 0.012(35.48) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
331.1583 4 [C11H22O11+H]+ 331.123487 0.035(105.12) OCOCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
341.2 17 [C12H22O11-H]+ 341.107837 0.092(270.11) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
349.2 2 [C14H26O10-5H]+ 349.112914 0.087(249.39) OCCOC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O True
351.1 11 [C13H24O11-5H]+ 351.092193 0.008(22.24) OCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O True
353.025 6 [C13H24O11-3H]+ 353.107843 0.083(234.67) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O True
355.2158 151 [C13H24O11-H]+ 355.123493 0.092(259.86) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O True
363.1 1 [C14H26O11-7H]+ 363.092198 0.008(21.49) OCC1OC(OC)C(O)C(O)C1OC2OC(COC)C(O)C(O)C2O True
365.1981 19 [C14H26O11-5H]+ 365.107848 0.09(247.13) OCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
369.1 4 [C13H24O12-3H]+ 369.102746 0.003(7.44) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
371.1 2 [C13H24O12-H]+ 371.118396 0.018(49.57) OCOC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
373.242 18 [C14H28O11+H]+ 373.170454 0.072(191.69) OCCCOC1OC(COC(OC(CO)CO)CO)C(O)C(O)C1O True
374 1 [C15H28O11-10H]+ 374.084379 0.084(225.61) OCC1OC(OC)C(O)C(O)C1OC2OC(COCC)C(O)C(O)C2O False
383.2127 202 [C14H26O12-3H]+ 383.118402 0.094(246.07) OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
385.1 5 [C14H26O12-H]+ 385.134052 0.034(88.42) 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
393.0568 6 [C15H28O12-7H]+ 393.102757 0.046(116.92) OCCOCC1OC(OC2C(O)C(O)C(OC)OC2CO)C(O)C(O)C1O True
397.2 2 [C15H28O12-3H]+ 397.134057 0.066(166.02) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
399.2 6 [C15H28O12-H]+ 399.149707 0.05(125.98) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
401.2585 212 [C15H28O12+H]+ 401.165358 0.093(232.13) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
409.1191 3 [C16H30O12-5H]+ 409.134063 0.015(36.57) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
411.1859 10 [C16H30O12-3H]+ 411.149713 0.036(88.01) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
413.0417 2 [C15H28O13-3H]+ 413.128961 0.087(211.26) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O 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
423.1833 1 [C17H32O12-5H]+ 423.149718 0.034(79.35) OCCC(OC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O)C(O)CO True
429.2721 10 [C17H32O12+H]+ 429.196669 0.075(175.72) OCCC(OC1OC(COC2OC(CO)C(O)CC2)C(O)C(O)C1O)C(O)CO True
439.09 2 [C17H30O13-3H]+ 439.144616 0.055(124.39) OCC1OCC(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3)C(O)C(O)C2O True
445.1 3 [C16H28O14+H]+ 445.155195 0.055(124.01) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O True
447.2333 2 [C16H30O14+H]+ 447.170851 0.062(139.63) OCC(O)C(O)COC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
451.16 3 [C18H32O13-5H]+ 451.144622 0.015(34.09) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CCC1O True
457.2 2 [C17H30O14-H]+ 457.155201 0.045(97.99) OCC1OCC(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O True
459.1154 1 [C16H30O15-3H]+ 459.134454 0.019(41.5) OCC(O)C(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
463.2778 1 [C17H34O14+H]+ 463.202131 0.076(163.33) OCCC(O)C(O)C(O)COCC1OC(OC(C(O)CO)C(O)CO)C(O)C(O)C1O True
465.1833 1 [C18H32O14-7H]+ 465.123875 0.059(127.74) OCC1OC(OC)C(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3)C(O)C(O)C2O True
469.2 2 [C18H32O14-3H]+ 469.155176 0.045(95.53) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CC(O)C1O True
497.1 1 [C19H34O15-5H]+ 497.150115 0.05(100.81) 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
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
511.2 2 [C20H36O15-5H]+ 511.165771 0.034(66.96) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O True
513.2 2 [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
517.14 2 [C19H34O16-H]+ 517.176319 0.036(70.23) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O True
521.1222 2 [C18H34O17-H]+ 521.171253 0.049(94.13) OCC(O)OCC1OC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
529.3 1 [C21H38O15-H]+ 529.212696 0.087(164.94) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)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
545.3 2 [C21H38O16-H]+ 545.20763 0.092(169.39) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
547.2923 4 [C21H38O16+H]+ 547.22328 0.069(126.11) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
549.2 4 [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
553.2208 5 [C22H40O16-7H]+ 553.176305 0.044(80.43) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O)CO True
557.3 7 [C22H40O16-3H]+ 557.207605 0.092(165.79) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O)CO True
561.2 2 [C21H38O17-H]+ 561.202503 0.002(4.46) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
565.2684 3 [C20H36O18+H]+ 565.197462 0.071(125.49) OCC(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
571.14 2 [C22H40O17-5H]+ 571.186889 0.047(82.1) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O)CO True
575.1579 11 [C21H38O18-3H]+ 575.181787 0.024(41.53) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
577.1714 3 [C21H38O18-H]+ 577.197437 0.026(45.11) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
579.3 1 [C21H38O18+H]+ 579.213087 0.087(150.03) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
589.3273 3 [C23H42O17-H]+ 589.233814 0.093(158.63) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)CC3)C(O)C(O)C2O)C(O)C1O)C(O)CO True
597.3 1 [C21H40O19+H]+ 597.223646 0.076(127.83) OCC(OCC1OC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O)OC(CO)CO True
601.1125 2 [C23H42O18-5H]+ 601.197448 0.085(141.32) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O)C(O)CO True
603.3 5 [C23H40O18-H]+ 603.213123 0.087(144) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(COC4OCC(O)CC4)C(O)C(O)C3O)C(O)C2O True
609.3231 3 [C22H40O19+H]+ 609.223646 0.099(163.22) OCCOC(OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O)CO True
613.1471 51 [C24H42O18-5H]+ 613.197448 0.05(82.11) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1 True
619.2 4 [C23H42O19-3H]+ 619.208032 0.008(12.97) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(O)CO True
631.1428 39 [C24H42O19-3H]+ 631.208032 0.065(103.36) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1O True
PK$NUM_PEAK: 400
PK$PEAK: m/z int. rel.int.
109 103.77 3
113.1 37.74 1
114.8 75.47 2
115.1 66.04 2
119.2667 75.47 2
123.3 75.47 2
127.0252 839.62 23
132.8 84.91 2
133.3 84.91 2
134.5 47.17 1
134.8875 66.04 2
135.3 84.91 2
137.2 66.04 2
145.0622 2462.26 66
148.9 103.77 3
153.1 56.6 2
157.3 47.17 1
163.0972 5273.58 142
165 47.17 1
165.4 75.47 2
167.1 56.6 2
169.2 75.47 2
171.2 75.47 2
175.5 56.6 2
177.116 103.77 3
181.3333 75.47 2
183.8 113.21 3
184.4 47.17 1
185.1 103.77 3
187.3 37.74 1
187.6 37.74 1
191.4 37.74 1
195 113.21 3
205.3 103.77 3
213.3 47.17 1
218.8167 47.17 1
223 94.34 3
225.3 66.04 2
227.2 66.04 2
227.4 103.77 3
233.2 66.04 2
234.8 66.04 2
239.2767 216.98 6
239.7 47.17 1
240.7 37.74 1
240.9 113.21 3
241.4 66.04 2
242.9 56.6 2
246.9 94.34 3
247.2062 141.51 4
249.2 103.77 3
249.5 37.74 1
251.5 56.6 2
252.68 75.47 2
253.2 75.47 2
256 37.74 1
257.2 113.21 3
258.9133 66.04 2
263.1615 150.94 4
263.5 56.6 2
264.7 37.74 1
265.1 56.6 2
266.9 66.04 2
267.1 132.08 4
267.5 84.91 2
268.1 47.17 1
271.0298 198.11 5
275.3 75.47 2
277.1167 94.34 3
277.4 84.91 2
279.2 66.04 2
280.9 47.17 1
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//
