ACCESSION: MSBNK-MSSJ-MSJ02402
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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: splash10-0gb9-0102169000-bdd8cea74d27ae190787
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
101.16 6 [C5H12O2-3H]- 101.060806 0.099(980.56) OCCC(O)CC True
112.9 4 [C4H10O4-9H]- 112.98803 0.088(779.72) OCOCC(O)CO True
160.9646 87 [C6H12O5-3H]- 161.045555 0.081(502.94) OCC1OCC(O)C(O)C1O True
221 9 [C8H16O7-3H]- 221.066673 0.067(301.69) OCCOC1OC(CO)C(O)C(O)C1O True
281.2 14 [C11H22O8-H]- 281.124193 0.076(269.58) OCC(O)C(O)CCOC1OC(CO)C(O)C(O)C1 True
323.0301 18 [C12H22O10-3H]- 323.098381 0.068(211.38) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
383.0061 28 [C13H26O13-7H]- 383.083133 0.077(201.13) OCC(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
443.0575 37 [C16H28O14-H]- 443.140642 0.083(187.66) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O True
503.0831 624 [C18H32O16-H]- 503.16176 0.079(156.36) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
545.0912 113 [C20H36O17-3H]- 545.172325 0.081(148.83) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
587.088 89 [C22H40O18-5H]- 587.18292 0.095(161.68) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)CO True
605.1527 144 [C22H40O19-3H]- 605.193443 0.041(67.33) OCCOC(OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O)CO True
665.181 999 [C24H42O21-H]- 665.214586 0.034(50.49) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)C(O)C(O)C1O True
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
100.8 717.95 13
101.16 307.69 6
112.9 205.13 4
142.5167 256.41 5
142.7 358.97 7
143.4 153.85 3
160.9646 4717.95 87
178.8336 3384.62 63
220.725 1384.62 26
221 512.82 9
221.2125 1076.92 20
250.9333 1846.15 34
280.7911 1128.21 21
281.2 769.23 14
310.975 153.85 3
322.6 512.82 9
323.0301 974.36 18
335.4 205.13 4
340.952 16667 309
383.0061 1487.18 28
424.9783 5743.59 106
443.0575 2000 37
443.5 410.26 8
455 102.56 2
503.0831 33692 624
544.5 615.38 11
545.0912 6102.56 113
586.4 153.85 3
587.088 4820.51 89
605.1527 7794.87 144
665.181 53949 999
666.325 153.85 3
666.5 153.85 3
//
