ACCESSION: MSBNK-RIKEN_NPDepo-NGA02536
RECORD_TITLE: Acarbose; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Polysaccharides

CH$NAME: Acarbose
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₅H₄₃NO₁₈
CH$EXACT_MASS: 645.6174
CH$SMILES: C[C@H]1OC(OC2[C@@H](CO)OC(OC3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
CH$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$LINK: CAS 56180-94-0
CH$LINK: CHEMSPIDER 392239
CH$LINK: INCHIKEY XUFXOAAUWZOOIT-GPNAOJRPSA-N
CH$LINK: PUBCHEM CID:18397995

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000009000-49415e066347577df065
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  303.6 1.22 1
  303.7 2.23 2
  303.8 3.68 3
  303.9 5.35 5
  304.0 6.78 6
  304.1 7.54 7
  304.2 7.48 7
  304.3 6.57 6
  304.4 4.88 4
  304.5 2.73 2
  645.2 0.55 0
  645.3 1.97 1
  645.4 5.21 5
  645.5 10.64 10
  645.6 18.25 18
  645.7 28.36 28
  645.8 41.94 41
  645.9 59.3 59
  646.0 77.96 77
  646.1 92.87 92
  646.2 100.0 99
  646.3 98.34 98
  646.4 87.47 87
  646.5 66.54 66
  646.6 38.76 38
  646.7 13.45 13
  646.8 0.06 0
//