ACCESSION: MSBNK-Waters-WA001366
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Acarbose
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₃NO₁₈
CH$EXACT_MASS: 645.24801
CH$SMILES: OCC(=C1)C(O)C(O)C(O)C1NC(C(C)4)C(O)C(O)C(O4)OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2
CH$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: INCHIKEY XUFXOAAUWZOOIT-UGEKTDRHSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.400 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0f6t-0905001000-dc324449fed4081c6ef1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  102 12 12
  103 16 16
  110 20 20
  111 74 74
  112 27 27
  114 20 20
  116 35 35
  117 16 16
  118 67 67
  121 31 31
  122 24 24
  123 47 47
  124 8 8
  128 114 114
  129 20 20
  130 12 12
  132 12 12
  136 16 16
  137 8 8
  139 35 35
  141 12 12
  146 999 999
  147 47 47
  148 12 12
  149 8 8
  150 8 8
  152 16 16
  153 12 12
  166 8 8
  174 8 8
  180 35 35
  190 12 12
  193 12 12
  194 12 12
  198 24 24
  199 8 8
  202 8 8
  229 8 8
  240 12 12
  241 8 8
  252 16 16
  268 16 16
  270 16 16
  279 8 8
  286 74 74
  287 12 12
  304 932 932
  305 110 110
  306 27 27
  316 12 12
  326 8 8
  329 8 8
  334 8 8
  342 8 8
  360 8 8
  365 16 16
  378 8 8
  388 8 8
  406 8 8
  466 20 20
  532 12 12
  564 20 20
  570 8 8
  646 86 86
  647 20 20
  668 133 133
  669 55 55
  670 12 12
  684 43 43
  685 12 12
  686 8 8
//