ACCESSION: MSBNK-Waters-WA001368
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-0002-0921007000-5c226894908ad06f3433
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  101 12 12
  104 125 125
  105 24 24
  106 67 67
  108 86 86
  111 35 35
  114 188 188
  116 31 31
  118 63 63
  120 16 16
  121 74 74
  122 192 192
  124 12 12
  125 24 24
  128 43 43
  129 8 8
  130 24 24
  132 110 110
  133 27 27
  135 20 20
  136 8 8
  138 8 8
  139 59 59
  140 8 8
  144 12 12
  146 8 8
  149 12 12
  151 59 59
  153 27 27
  155 20 20
  156 12 12
  158 78 78
  162 39 39
  164 24 24
  167 12 12
  170 20 20
  173 27 27
  175 47 47
  177 20 20
  178 8 8
  180 24 24
  181 35 35
  184 12 12
  187 8 8
  189 24 24
  194 12 12
  195 12 12
  201 8 8
  203 12 12
  209 55 55
  210 12 12
  212 12 12
  214 12 12
  217 35 35
  219 16 16
  220 16 16
  221 8 8
  226 8 8
  227 8 8
  231 27 27
  235 16 16
  241 43 43
  242 8 8
  243 8 8
  247 8 8
  248 16 16
  255 12 12
  259 8 8
  263 8 8
  265 8 8
  271 16 16
  282 8 8
  289 8 8
  293 8 8
  304 176 176
  305 20 20
  306 8 8
  366 8 8
  430 8 8
  466 8 8
  484 8 8
  646 999 999
  647 235 235
  648 82 82
  649 8 8
  668 118 118
  670 20 20
  684 43 43
  686 12 12
//