ACCESSION: MSBNK-RIKEN_NPDepo-NGA02535
RECORD_TITLE: Acarbose; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0002009000-871ef3f494ab9a3b3a76
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  303.4 0.74 0
  303.5 1.94 1
  303.6 3.92 3
  303.7 7.22 7
  303.8 12.42 12
  303.9 19.14 19
  304.0 25.65 25
  304.1 29.87 29
  304.2 30.62 30
  304.3 27.58 27
  304.4 20.9 20
  304.5 11.98 11
  304.6 3.89 3
  645.2 0.57 0
  645.3 1.67 1
  645.4 4.46 4
  645.5 8.8 8
  645.6 14.47 14
  645.7 22.96 22
  645.8 36.96 36
  645.9 56.13 56
  646.0 75.3 75
  646.1 89.29 89
  646.2 97.3 97
  646.3 100.0 99
  646.4 94.38 94
  646.5 76.25 76
  646.6 47.86 47
  646.7 19.5 19
  646.8 1.76 1
//