ACCESSION: MSBNK-MSSJ-MSJ02393
RECORD_TITLE: Acarbose; ESI-QQ; MS2; NEGATIVE; [M-H]-; CID; CE: 10 eV
DATE: 2022.12.21
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$NAME: Acarbose
CH$COMPOUND_CLASS: Non-natural product.
CH$FORMULA: C₂₅H₄₃NO₁₈
CH$EXACT_MASS: 645.248015
CH$SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
CH$IUPAC: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
CH$LINK: CHEBI 2376
CH$LINK: CHEMSPIDER 392239
CH$LINK: INCHIKEY XUFXOAAUWZOOIT-SXARVLRPSA-N
CH$LINK: PUBCHEM CID:444254

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$FOCUSED_ION: PRECURSOR_M/Z 644.24074
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0000219000-d84497e59fbf1e5726a0
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  160.9241 23 [C5H12O6-7H]- 161.009158 0.085(528.56) OCOCC(O)C(O)C(O)O True
  215.97 1 [C8H17NO6-7H]- 216.051364 0.081(376.74) OCC(O)COC1OCC(N)C(O)C1O True
  258.0255 2 [C11H21NO6-5H]- 258.098325 0.073(282.24) OCC1=CC(NC(CO)C(O)C)C(O)C(O)C1O True
  320.0345 65 [C12H23NO9-5H]- 320.098722 0.064(200.67) OCC1OC(O)C(O)C(O)C1OC2OC(C)C(N)C(O)C2O True
  362.1016 16 [C15H27NO9-3H]- 362.145653 0.044(121.66) OCC1=CC(NC2C(O)C(O)C(OCCO)OC2C)C(O)C(O)C1O True
  404.1267 7 [C17H31NO10-5H]- 404.156217 0.03(73.04) OCC1=CC(NC2C(O)C(O)C(OC(CO)CCO)OC2C)C(O)C(O)C1O True
  422.1109 38 [C17H31NO11-3H]- 422.166801 0.056(132.43) OCC1=CC(NC2C(O)C(O)C(OC2C)OC(CO)C(O)CO)C(O)C(O)C1O True
  482.1051 198 [C19H33NO13-H]- 482.187914 0.083(171.78) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
  524.115 33 [C21H37NO14-3H]- 524.198509 0.084(159.33) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OCCO)OC3CO)C(O)C(O)C1O True
  566.13 50 [C23H41NO15-5H]- 566.209043 0.079(139.62) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC(CO)CCO)OC3CO)C(O)C(O)C1O True
  584.165 93 [C23H39NO16-H]- 584.219591 0.055(93.45) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)C(O)C(O)C1O True
  644.1948 999 [C25H43NO18-H]- 644.24077 0.046(71.36) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  160.9241 26.071 23
  215.9700 1.6571 1
  241.8706 2.0571 2
  245.8404 1.8714 2
  258.0255 2.5286 2
  259.9749 9.0857 8
  275.9703 7.6000 7
  301.9111 3.5286 3
  320.0345 74.786 65
  362.1016 18.514 16
  404.1267 7.5143 7
  422.1109 44.014 38
  482.1051 227.11 198
  524.1150 37.300 33
  566.1300 57.543 50
  584.1650 106.00 93
  644.1948 1143.6 999
//