ACCESSION: MSBNK-MSSJ-MSJ02403
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 665.214588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f96-0518293000-47ad83c2111eadd9d383
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
130.9 7 [C4H10O5-7H]- 130.998599 0.099(753.24) OCC(O)C(O)C(O)O True
143.1 17 [C6H12O4-5H]- 143.034986 0.065(454.33) OCC1OCCC(O)C1O True
149.1 2 [C5H12O5-3H]- 149.045555 0.054(365.16) OCCOC(O)C(O)CO True
220.9693 50 [C8H16O7-3H]- 221.066673 0.097(440.66) OCCOC1OC(CO)C(O)C(O)C1O True
269 7 [C9H18O9-H]- 269.087816 0.088(326.45) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
305.1556 4 [C12H22O9-5H]- 305.087797 0.068(222.19) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
339.1 2 [C12H22O11-3H]- 339.093284 0.007(19.8) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O True
382.9903 115 [C13H26O13-7H]- 383.083133 0.093(242.39) OCC(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
425.0329 280 [C16H30O13-5H]- 425.130064 0.097(228.6) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO True
437.2 1 [C17H32O13-7H]- 437.130069 0.07(159.95) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O)C(O)CO True
455.2 5 [C17H30O14-3H]- 455.140648 0.059(130.39) OCC1OCC(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O True
485.275 3 [C19H34O14-H]- 485.187578 0.087(180.15) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC)OC3CO)C(O)C(O)C2O)CCC1O True
503.0923 815 [C18H32O16-H]- 503.16176 0.069(138.07) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
545.1084 304 [C20H36O17-3H]- 545.172325 0.064(117.27) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
587.1363 187 [C22H40O18-5H]- 587.18292 0.047(79.4) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)CO True
593.3 2 [C22H42O18-H]- 593.229845 0.07(118.25) OCCC(OC1OC(CO)C(OC2OC(COC(OC(CO)CO)CO)C(O)C(O)C2O)C(O)C1O)C(O)CO True
605.1192 94 [C22H40O19-3H]- 605.193443 0.074(122.69) OCCOC(OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O)CO True
665.1685 335 [C24H42O21-H]- 665.214586 0.046(69.29) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)C(O)C(O)C1O True
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
100.8512 1948.72 23
113.3 410.26 5
118.5 256.41 3
118.9282 974.36 11
124.8 307.69 4
130.9 564.10 7
131.2 205.13 2
133.2 307.69 4
142.6195 1589.74 19
142.8543 1948.72 23
143.1 1435.90 17
143.3 1435.90 17
148.5 205.13 2
148.8 564.10 7
149.1 205.13 2
160.898 28513.00 334
178.8984 29949.00 351
220.9693 4256.41 50
232.8 256.41 3
250.9561 9794.87 115
262.5 256.41 3
268.7 717.95 8
269 564.10 7
269.4 307.69 4
280.9119 8205.13 96
292.9 102.56 1
305.1556 358.97 4
310.9411 1692.31 20
311.5 307.69 4
320.6 153.85 2
322.9566 5487.18 64
338.9 358.97 4
339.1 153.85 2
340.9859 85231.00 999
382.9903 9794.87 115
425.0329 23846.00 280
436.7 153.85 2
437.2 102.56 1
443.0079 5948.72 70
454.7 358.97 4
454.9429 410.26 5
455.2 410.26 5
484.5 153.85 2
485.275 256.41 3
503.0923 69538.00 815
545.1084 25949.00 304
587.1363 15949.00 187
593.3 153.85 2
604.5 769.23 9
605.1192 8051.28 94
605.7722 666.67 8
617 102.56 1
665.1685 28615.00 335
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