ACCESSION: MSBNK-Waters-WA001365
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0002-0901001000-393846893e4cf8cd6d00
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  100 27 27
  102 20 20
  104 8 8
  105 24 24
  106 8 8
  109 8 8
  110 98 98
  111 141 141
  114 16 16
  118 20 20
  122 47 47
  123 94 94
  126 59 59
  128 274 274
  129 31 31
  130 8 8
  133 8 8
  136 16 16
  139 12 12
  141 12 12
  144 27 27
  146 999 999
  147 67 67
  148 16 16
  156 16 16
  157 8 8
  158 8 8
  159 8 8
  162 31 31
  166 16 16
  168 8 8
  172 12 12
  173 8 8
  176 12 12
  182 8 8
  185 8 8
  204 8 8
  220 12 12
  232 8 8
  250 8 8
  252 12 12
  254 16 16
  268 31 31
  269 8 8
  270 47 47
  286 47 47
  288 8 8
  304 294 294
  305 35 35
  316 8 8
  325 12 12
  326 20 20
  327 12 12
  360 16 16
  365 24 24
  366 12 12
  388 8 8
  396 8 8
  414 12 12
  432 8 8
  460 8 8
  488 12 12
  514 8 8
  564 16 16
  566 8 8
  608 12 12
  646 55 55
  647 20 20
  648 8 8
  668 118 118
  669 39 39
  670 12 12
  684 39 39
  685 12 12
//