ACCESSION: MSBNK-MSSJ-MSJ02390
RECORD_TITLE: Acarbose; ESI-QQ; MS2; POSITIVE; [M+H]+; CID; CE: 25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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$SPLASH: splash10-0f6t-0007009000-5cbad82d735d8b187123
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  128.1381 3 [C7H15NO-H]+ 128.106983 0.031(242.84) OCC=CCNCCC True
  146.1025 74 [C6H11NO3+H]+ 146.081175 0.021(145.96) OC1C=CC(N)C(O)C1O True
  268.0921 2 [C10H21NO7+H]+ 268.139082 0.047(175.25) OCC(O)C(OC1OC(C)C(N)C(O)C1O)CO True
  286.0784 9 [C13H23NO6-3H]+ 286.128503 0.05(175.14) OCC1=CC(NC2C(O)CCOC2C)C(O)C(O)C1O True
  304.1203 858 [C13H23NO7-H]+ 304.139087 0.019(61.78) OCC1=CC(NC2C(O)C(O)COC2C)C(O)C(O)C1O True
  308.1311 5 [C12H23NO8-H]+ 308.133991 0.003(9.38) OCC1OCC(O)C(O)C1OC2OC(C)C(N)C(O)C2O True
  466.1621 23 [C19H33NO12-H]+ 466.191913 0.03(63.95) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)COC3CO)C(O)C(O)C1O True
  488.1883 6 [C18H33NO14+H]+ 488.197401 0.009(18.64) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(N)C(O)C3O)C(O)C2O True
  628.2804 6 [C25H43NO17-H]+ 628.244739 0.036(56.76) 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
  646.2371 999 [C25H43NO18+H]+ 646.255323 0.018(28.2) 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$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  128.1381 127.50 3
  146.1025 3295.2 74
  268.0921 71.700 2
  286.0784 385.40 9
  304.1203 38218 858
  308.1311 214.90 5
  466.1621 1014.2 23
  488.1883 278.30 6
  497.7928 52.000 1
  532.8143 42.800 1
  587.7102 70.500 2
  591.8187 1104.3 25
  592.6000 117.70 3
  628.2804 251.70 6
  646.2371 44475 999
//