ACCESSION: MSBNK-MSSJ-MSJ02405
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-00c0-0934010000-6c90ab00e128a2efbe3b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  100.9062 384 [C3H8O4-7H]- 100.988033 0.082(810.98) OCC(O)C(O)O True
  107 42 [C3H8O4-H]- 107.034983 0.035(326.94) OCC(O)C(O)O True
  112.9339 87 [C5H12O3-7H]- 113.024417 0.091(801.51) OCCC(O)C(O)C True
  125.1 21 [C6H12O3-7H]- 125.024417 0.076(604.18) OCC1OCCCC1O True
  130.992 55 [C5H10O4-3H]- 131.034981 0.043(328.12) OC1COCC(O)C1O True
  149.0182 39 [C5H12O5-3H]- 149.045555 0.027(183.57) OCCOC(O)C(O)CO True
  155.0286 8 [C7H14O4-7H]- 155.034976 0.006(41.13) OCC1OC(OC)CCC1O True
  160.9637 358 [C6H12O5-3H]- 161.045555 0.082(508.53) OCC1OCC(O)C(O)C1O True
  219 8 [C8H16O7-5H]- 219.051023 0.051(232.98) OCCOC1OC(CO)C(O)C(O)C1O True
  245.1333 11 [C10H20O7-7H]- 245.066684 0.067(271.75) OCC(O)CCOC1OC(CO)C(O)C(O)C1 True
  281.0034 129 [C10H20O9-3H]- 281.087822 0.084(300.43) OCCOC(OC1C(O)C(O)C(O)OC1CO)CO True
  305 8 [C12H22O9-5H]- 305.087797 0.088(287.86) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
  321.2 11 [C13H24O9-3H]- 321.119102 0.081(251.86) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
  323.1786 58 [C12H22O10-3H]- 323.098381 0.08(248.22) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
  365.2 13 [C14H26O11-5H]- 365.108945 0.091(249.33) OCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
  425.1 32 [C16H30O13-5H]- 425.130064 0.03(70.72) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO True
  545.1031 400 [C20H36O17-3H]- 545.172325 0.069(126.99) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
  665.1829 45 [C24H42O21-H]- 665.214586 0.032(47.64) 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$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  100.2 230.41 13
  100.9062 6728.11 384
  107 737.33 42
  112.9339 1520.74 87
  114.7529 1290.32 74
  118.8926 2718.89 155
  124.6943 691.24 39
  125.1 368.66 21
  130.992 967.74 55
  132.9667 184.33 11
  142.7541 2165.9 124
  148.4 368.66 21
  149.0182 691.24 39
  155.0286 138.25 8
  160.9637 6267.28 358
  178.2 414.75 24
  178.9393 17512 999
  184.84 414.75 24
  219 138.25 8
  220.907 8894.01 507
  245.1333 184.33 11
  250.9053 1566.82 89
  262.625 691.24 39
  262.8 599.08 34
  263.2214 506.91 29
  281.0034 2258.06 129
  292.9 138.25 8
  304.5 92.17 5
  305 138.25 8
  306.6833 230.41 13
  307.3 138.25 8
  310.9727 737.33 42
  316.4 138.25 8
  320.6 138.25 8
  321.2 184.33 11
  322.7083 1013.82 58
  322.9 829.49 47
  323.1786 1013.82 58
  340.9502 4930.88 281
  341.5833 276.5 16
  364.9 460.83 26
  365.2 230.41 13
  382.3 276.5 16
  382.9767 12074 689
  423.4 276.5 16
  424.9 414.75 24
  425.1 553 32
  502.9 184.33 11
  545.1031 7004.61 400
  665.1829 783.41 45
//