ACCESSION: MSBNK-RIKEN_NPDepo-NGA02533
RECORD_TITLE: Acarbose; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-0309000000-2614054db56a0d6a38bc
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  145.3 1.26 1
  145.4 2.2 2
  145.5 4.14 4
  145.6 8.4 8
  145.7 15.56 15
  145.8 24.33 24
  145.9 32.21 32
  146.0 37.05 37
  146.1 38.07 38
  146.2 35.56 35
  146.3 29.9 29
  146.4 21.36 21
  146.5 11.43 11
  146.6 3.17 3
  303.3 0.98 0
  303.4 3.27 3
  303.5 8.19 8
  303.6 16.66 16
  303.7 29.17 29
  303.8 45.87 45
  303.9 65.84 65
  304.0 85.47 85
  304.1 98.61 98
  304.2 100.0 99
  304.3 88.29 88
  304.4 66.08 66
  304.5 39.03 38
  304.6 15.02 15
  304.7 1.53 1
//