ACCESSION: MSBNK-MSSJ-MSJ02401
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$SPLASH: splash10-014i-0000019000-d22734bfa27dec97ef46
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  143.1 1 [C6H12O4-5H]- 143.034986 0.065(454.33) OCC1OCCC(O)C1O True
  221 2 [C8H16O7-3H]- 221.066673 0.067(301.69) OCCOC1OC(CO)C(O)C(O)C1O True
  311 2 [C11H22O10-3H]- 311.098381 0.098(316.34) OCCOC(OC1C(O)C(O)C(O)OC1CO)C(O)CO True
  311.2 2 [C12H24O9-H]- 311.134752 0.065(209.66) OCCC(O)C(O)C(O)COCC1OCC(O)C(O)C1O True
  382.9875 7 [C13H26O13-7H]- 383.083133 0.096(249.7) OCC(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
  424.9937 19 [C15H28O14-7H]- 425.093692 0.1(235.28) OCC1OC(O)C(O)C(O)C1OC(O)C(O)C(O)COC2OCC(O)C(O)C2O True
  485.2 1 [C18H32O15-3H]- 485.151207 0.049(100.56) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
  503.07 152 [C18H32O16-H]- 503.16176 0.092(182.4) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
  545.1021 23 [C20H36O17-3H]- 545.172325 0.07(128.83) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
  587.1929 25 [C22H40O18-5H]- 587.18292 0.01(17) OCCC(OC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)CO True
  605.1353 43 [C22H40O19-3H]- 605.193443 0.058(96.08) OCCOC(OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O)CO True
  665.1939 999 [C24H42O21-H]- 665.214586 0.021(31.1) 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$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  142.5 141.34 1
  143.1 141.34 1
  160.9091 1766.78 13
  178.824 1802.12 13
  220.8 388.69 3
  221 318.02 2
  221.3 388.69 3
  250.9 989.4 7
  251.4 247.35 2
  280.95 706.71 5
  311 212.01 2
  311.2 212.01 2
  322.6 353.36 3
  322.9 318.02 2
  323.2714 353.36 3
  340.9306 8515.9 61
  382.9875 918.73 7
  424.9937 2650.18 19
  442.9943 883.39 6
  443.5 318.02 2
  484.9333 176.68 1
  485.2 176.68 1
  503.07 21378 152
  545.1021 3250.88 23
  587.1929 3533.57 25
  587.8222 176.68 1
  605.1353 6113.07 43
  665.1939 140530 999
  666.5 176.68 1
//