ACCESSION: MSBNK-MSSJ-MSJ02389
RECORD_TITLE: Acarbose; ESI-QQ; MS2; POSITIVE; [M+H]+; CID; CE: 15 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 646.25529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000009000-e56ac5942f88c27481b9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  145.9757 1 [C5H11NO4-3H]+ 146.044778 0.069(473.22) OC1OCC(N)C(O)C1O True
  304.0964 44 [C13H23NO7-H]+ 304.139087 0.043(140.37) OCC1=CC(NC2C(O)C(O)COC2C)C(O)C(O)C1O True
  466.1322 1 [C19H33NO12-H]+ 466.191913 0.06(128.1) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)COC3CO)C(O)C(O)C1O True
  488.2163 1 [C18H33NO14+H]+ 488.197401 0.019(38.71) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(N)C(O)C3O)C(O)C2O True
  628.1924 1 [C25H43NO17-H]+ 628.244739 0.052(83.32) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3CC(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
  646.2267 999 [C25H43NO18+H]+ 646.255323 0.029(44.29) 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$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  145.9757 9.843 1
  304.0964 319.23 44
  466.1322 8.471 1
  488.2163 6.643 1
  587.8625 6.400 1
  591.8210 195.81 27
  592.7141 13.257 2
  609.8623 7.014 1
  628.1924 8.271 1
  646.2267 7279.7 999
//