ACCESSION: MSBNK-MSSJ-MSJ02397
RECORD_TITLE: Glc4; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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: splash10-014r-0004009000-1061041efd2bd6c03a7a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
145.0609 17 [C6H12O4-3H]+ 145.049539 0.011(78.32) OCC1OCCC(O)C1O True
163.0737 31 [C6H12O5-H]+ 163.060108 0.014(83.35) OCC1OCC(O)C(O)C1O True
175.1 1 [C7H14O5-3H]+ 175.060098 0.04(227.88) OCC1OC(OC)CC(O)C1O True
181.0357 1 [C6H12O6+H]+ 181.070661 0.035(193.12) OCC1OC(O)C(O)C(O)C1O True
201.1 1 [C9H18O5-5H]+ 201.075759 0.024(120.54) OCCCOC1OC(CO)C(O)CC1 True
239 1 [C8H16O8-H]+ 239.076145 0.076(318.6) OCC(O)OC1C(O)C(O)C(O)OC1CO True
239.2 1 [C9H18O7+H]+ 239.112532 0.087(365.67) OCCCOC1OC(CO)C(O)C(O)C1O True
267.2375 1 [C11H22O7+H]+ 267.143843 0.094(350.46) OCC(O)C(O)CCOC1OC(CO)C(O)CC1 True
289.1384 5 [C12H22O8-5H]+ 289.091796 0.047(161.18) OCC1OC(OCC2OCC(O)C(O)C2O)CCC1O True
309.191 9 [C12H22O9-H]+ 309.118 0.073(236.1) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
319.2 1 [C13H24O9-5H]+ 319.102355 0.098(305.91) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
325.0825 161 [C12H22O10-H]+ 325.112934 0.03(93.62) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
341.1895 4 [C12H22O11-H]+ 341.107837 0.082(239.35) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
343.0788 5 [C12H22O11+H]+ 343.123487 0.045(130.25) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
351 1 [C13H24O11-5H]+ 351.092193 0.092(262.66) OCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O True
353.0429 3 [C13H24O11-3H]+ 353.107843 0.065(183.95) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O True
355.1795 9 [C13H24O11-H]+ 355.123493 0.056(157.69) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)C(O)C(O)C1O True
359.1278 2 [C12H24O12-H]+ 359.118396 0.009(26.18) OCC(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
365.1937 6 [C14H26O11-5H]+ 365.107848 0.086(235.09) OCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
383.1719 9 [C14H26O12-3H]+ 383.118402 0.054(139.62) OCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
401.2485 7 [C15H28O12+H]+ 401.165358 0.083(207.21) OCCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
411.2304 3 [C16H30O12-3H]+ 411.149713 0.081(196.21) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)CO True
413.1 1 [C15H28O13-3H]+ 413.128961 0.029(70.11) OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O True
427.2 1 [C16H30O13-3H]+ 427.144616 0.055(129.64) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO True
429.0857 2 [C15H28O14-3H]+ 429.123895 0.038(89.01) OCC(O)C(O)OC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
451.1 1 [C18H32O13-5H]+ 451.144622 0.045(98.92) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CCC1O True
469.2 1 [C18H32O14-3H]+ 469.155176 0.045(95.53) OCC1OC(OCC2OC(OC3C(O)C(O)COC3CO)C(O)C(O)C2O)CC(O)C1O True
487.1614 31 [C18H32O15-H]+ 487.16576 0.004(8.95) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
511.1 2 [C19H34O16-7H]+ 511.129369 0.029(57.46) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OC(COC(O)C)C(O)C(O)C3O)C(O)C2O True
515.11 1 [C19H34O16-3H]+ 515.160669 0.051(98.36) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O True
537.3 7 [C19H36O17+H]+ 537.202528 0.097(181.41) OCOC(CO)C(OC1OC(CO)C(OC2OC(COC(O)CO)C(O)C(O)C2O)C(O)C1O)CO True
543.2 1 [C21H38O16-3H]+ 543.19198 0.008(14.76) OCCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O True
571.215 2 [C22H40O17-5H]+ 571.186889 0.028(49.21) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3)C(O)C(O)C2O)C(O)C1O)CO True
577.1187 2 [C21H38O18-H]+ 577.197437 0.079(136.43) OCCOCOCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
591.16 2 [C21H38O19-3H]+ 591.176721 0.017(28.28) OCC(O)C(O)OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
601.2 2 [C23H40O18-3H]+ 601.197473 0.003(4.2) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(COC4OCC(O)CC4)C(O)C(O)C3O)C(O)C2O True
605.3 2 [C23H40O18+H]+ 605.228773 0.071(117.67) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(COC4OCC(O)CC4)C(O)C(O)C3O)C(O)C2O True
613.1518 8 [C24H42O18-5H]+ 613.197448 0.046(74.45) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)CCC1 True
621.2901 3 [C23H42O19-H]+ 621.223682 0.066(106.9) 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
631.1155 48 [C24H42O19-3H]+ 631.208032 0.093(146.62) 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: 158
PK$PEAK: m/z int. rel.int.
108.8 71.43 1
122.8 112.24 2
126.8 91.84 1
127.1786 224.49 3
145.0609 1224.49 17
145.3515 346.94 5
163.0737 2214.29 31
175.1 81.63 1
176.9 163.27 2
177.4 91.84 1
181.0357 91.84 1
181.3 81.63 1
201.1 81.63 1
223.3 81.63 1
239 91.84 1
239.2 91.84 1
259.4 81.63 1
263.3 71.43 1
267.2375 102.04 1
271 71.43 1
271.4 91.84 1
277.4 153.06 2
289.1384 377.55 5
306.9 142.86 2
307.3 102.04 1
309.191 632.65 9
311.5 71.43 1
311.7 153.06 2
312.3 81.63 1
313.3164 357.14 5
319.2 91.84 1
325.0825 11571.00 161
331.2571 346.94 5
332.1 102.04 1
336.029 540.82 8
336.4221 734.69 10
337.2859 34806.00 484
338.6 91.84 1
341.1895 285.71 4
341.8 71.43 1
343.0788 326.53 5
350.7 102.04 1
351 81.63 1
353.0429 244.90 3
353.4 173.47 2
355.1795 632.65 9
359.1278 132.65 2
359.5 142.86 2
364.1 122.45 2
364.6 71.43 1
365.1937 397.96 6
369 81.63 1
377 112.24 2
378.5 71.43 1
381.2972 1357.14 19
383.1719 622.45 9
384.9333 81.63 1
401.2485 530.61 7
408.93 71.43 1
411.2304 224.49 3
413.1 71.43 1
414.8 81.63 1
427.2 81.63 1
429.0857 132.65 2
451.1 71.43 1
451.325 244.90 3
451.6 112.24 2
457.3 102.04 1
469.2 71.43 1
484.8 102.04 1
487.1614 2214.29 31
488.1678 397.96 6
500.8 71.43 1
501.3 295.92 4
501.9165 663.27 9
502.6 571.43 8
503.3 102.04 1
504.4 81.63 1
504.9762 265.31 4
505.3744 193.88 3
511.1 112.24 2
515.11 91.84 1
515.7964 275.51 4
516.1231 244.90 3
516.6667 81.63 1
529.0308 142.86 2
529.3471 183.67 3
529.6 142.86 2
536.9 183.67 3
537.3 469.39 7
539 112.24 2
539.2 71.43 1
543.2 71.43 1
552.9 112.24 2
562.1 153.06 2
562.3722 132.65 2
562.64 122.45 2
563.3965 438.78 6
571.215 173.47 2
574.9 91.84 1
575.355 112.24 2
576.8 81.63 1
577.1187 132.65 2
577.4 142.86 2
579.6 142.86 2
581.4172 224.49 3
582.7 71.43 1
591.16 122.45 2
591.4 71.43 1
591.7 71.43 1
592 71.43 1
592.4 91.84 1
593.5063 1714.29 24
595 81.63 1
601.2 122.45 2
605.3 112.24 2
606.9 214.29 3
607.364 285.71 4
607.7 142.86 2
608.2636 102.04 1
609.4 81.63 1
609.9 102.04 1
610.3 81.63 1
610.5312 112.24 2
611.4838 8357.14 116
612.1633 193.88 3
613.1518 602.04 8
613.9 91.84 1
614.5 71.43 1
618.6 112.24 2
619.1 132.65 2
619.6188 173.47 2
620.8 71.43 1
621.2901 234.69 3
621.7 163.27 2
623.4 91.84 1
625.3 102.04 1
625.7 71.43 1
626.3695 489.80 7
631.1155 3479.59 48
635.6 142.86 2
637.5152 7275.51 101
639.5 71.43 1
643.7 71.43 1
644.3 112.24 2
645.6 142.86 2
647.1 91.84 1
649.3778 3765.31 52
650.1733 91.84 1
657.3 102.04 1
658.0375 204.08 3
658.3 122.45 2
658.65 122.45 2
666.1 163.27 2
666.295 193.88 3
667.5339 71878.00 999
672.5 122.45 2
685.335 132.65 2
//
