ACCESSION: MSBNK-Waters-WA001369
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0002-0920004000-d3438c058293f1d7792a
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  102 86 86
  103 204 204
  104 98 98
  105 24 24
  106 55 55
  107 110 110
  108 12 12
  109 51 51
  114 67 67
  116 200 200
  117 86 86
  118 176 176
  120 12 12
  122 349 349
  124 35 35
  125 59 59
  127 39 39
  129 94 94
  132 8 8
  134 51 51
  136 43 43
  137 16 16
  138 35 35
  139 223 223
  140 8 8
  143 20 20
  145 16 16
  146 24 24
  147 20 20
  149 24 24
  150 74 74
  151 35 35
  152 51 51
  156 47 47
  158 102 102
  159 24 24
  162 12 12
  163 47 47
  165 16 16
  166 67 67
  170 16 16
  172 82 82
  175 43 43
  176 20 20
  178 8 8
  179 8 8
  180 12 12
  181 39 39
  182 24 24
  183 16 16
  184 55 55
  185 20 20
  187 12 12
  188 12 12
  189 16 16
  192 16 16
  193 16 16
  195 39 39
  197 39 39
  199 12 12
  201 35 35
  203 27 27
  205 12 12
  211 31 31
  212 16 16
  213 47 47
  214 16 16
  215 12 12
  217 35 35
  219 125 125
  224 12 12
  225 12 12
  226 12 12
  227 20 20
  228 12 12
  236 8 8
  238 12 12
  239 12 12
  241 35 35
  245 12 12
  246 8 8
  249 8 8
  251 12 12
  257 8 8
  258 35 35
  263 12 12
  264 12 12
  265 16 16
  266 43 43
  267 12 12
  268 16 16
  269 12 12
  272 8 8
  276 16 16
  279 20 20
  280 12 12
  282 8 8
  284 24 24
  289 12 12
  290 8 8
  301 12 12
  318 8 8
  321 8 8
  324 20 20
  327 20 20
  341 8 8
  344 8 8
  345 12 12
  365 20 20
  380 8 8
  382 12 12
  389 12 12
  391 24 24
  414 20 20
  416 8 8
  446 8 8
  456 8 8
  462 12 12
  488 27 27
  611 8 8
  646 999 999
  647 380 380
  648 35 35
  649 16 16
  668 106 106
  669 51 51
  670 8 8
  671 12 12
  684 27 27
  685 16 16
  686 12 12
  720 8 8
  726 8 8
  727 8 8
//