ACCESSION: MSBNK-RIKEN_NPDepo-NGA02534
RECORD_TITLE: Acarbose; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0udj-0109007000-5931019ba1325efdf919
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  145.5 1.64 1
  145.6 2.85 2
  145.7 4.74 4
  145.8 7.4 7
  145.9 10.21 10
  146.0 12.13 12
  146.1 12.61 12
  146.2 11.76 11
  146.3 9.82 9
  146.4 6.9 6
  146.5 3.55 3
  303.2 0.52 0
  303.3 2.04 2
  303.4 4.83 4
  303.5 8.8 8
  303.6 14.79 14
  303.7 25.5 25
  303.8 43.32 43
  303.9 66.3 66
  304.0 87.63 87
  304.1 100.0 99
  304.2 99.6 99
  304.3 86.04 85
  304.4 61.9 61
  304.5 33.8 33
  304.6 10.88 10
  304.7 0.0 0
  645.3 1.77 1
  645.4 3.23 3
  645.5 5.62 5
  645.6 9.92 9
  645.7 17.78 17
  645.8 29.66 29
  645.9 43.27 43
  646.0 55.05 54
  646.1 63.34 63
  646.2 68.58 68
  646.3 70.17 70
  646.4 64.98 64
  646.5 50.59 50
  646.6 29.89 29
  646.7 10.67 10
  646.8 0.18 0
//