ACCESSION: MSBNK-Waters-WA001367
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0udj-0609005000-723cfa6b079bd8b21df1
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  100 39 39
  101 27 27
  102 8 8
  104 35 35
  106 39 39
  110 20 20
  112 8 8
  114 8 8
  116 16 16
  118 8 8
  119 55 55
  122 47 47
  125 20 20
  128 20 20
  129 12 12
  131 20 20
  133 16 16
  134 16 16
  136 8 8
  137 31 31
  141 16 16
  146 212 212
  147 16 16
  150 8 8
  164 12 12
  175 16 16
  178 8 8
  181 8 8
  185 12 12
  187 8 8
  198 20 20
  203 8 8
  208 16 16
  214 12 12
  228 8 8
  234 8 8
  237 8 8
  283 8 8
  286 12 12
  302 8 8
  304 999 999
  305 129 129
  306 8 8
  316 12 12
  342 27 27
  414 12 12
  466 35 35
  564 8 8
  646 400 400
  647 71 71
  648 27 27
  649 12 12
  668 125 125
  669 31 31
  670 12 12
  684 35 35
  685 8 8
  686 12 12
  687 16 16
  690 8 8
//