ACCESSION: MSBNK-Waters-WA001364
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-01ot-0911001000-cfab836fe7206ecb4007
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  100 165 165
  101 43 43
  102 24 24
  104 12 12
  105 12 12
  106 16 16
  107 12 12
  110 309 309
  111 204 204
  112 12 12
  116 27 27
  118 90 90
  119 8 8
  122 71 71
  123 118 118
  124 20 20
  125 31 31
  126 55 55
  127 8 8
  128 454 454
  129 78 78
  130 16 16
  131 12 12
  133 24 24
  134 24 24
  136 63 63
  139 20 20
  141 24 24
  142 8 8
  144 82 82
  146 999 999
  147 82 82
  148 20 20
  150 24 24
  155 12 12
  156 8 8
  161 12 12
  162 94 94
  163 8 8
  165 12 12
  172 27 27
  174 8 8
  176 16 16
  178 8 8
  180 12 12
  182 16 16
  183 8 8
  184 16 16
  185 8 8
  187 8 8
  190 8 8
  192 8 8
  193 12 12
  198 59 59
  201 8 8
  203 24 24
  204 8 8
  209 12 12
  215 24 24
  218 8 8
  220 8 8
  222 12 12
  226 12 12
  227 12 12
  229 8 8
  232 8 8
  236 8 8
  239 27 27
  244 24 24
  250 12 12
  252 12 12
  254 35 35
  262 16 16
  266 8 8
  267 12 12
  268 31 31
  269 8 8
  270 35 35
  271 24 24
  286 35 35
  304 188 188
  305 16 16
  306 8 8
  311 8 8
  326 63 63
  328 16 16
  332 8 8
  334 20 20
  340 8 8
  342 12 12
  347 8 8
  352 8 8
  353 8 8
  355 8 8
  360 24 24
  364 8 8
  365 114 114
  366 8 8
  378 8 8
  380 12 12
  384 8 8
  388 8 8
  396 20 20
  402 8 8
  406 12 12
  410 8 8
  414 12 12
  415 12 12
  424 8 8
  443 8 8
  486 16 16
  488 27 27
  489 12 12
  490 8 8
  504 20 20
  548 12 12
  550 8 8
  564 16 16
  592 8 8
  604 16 16
  608 31 31
  646 94 94
  647 16 16
  648 16 16
  668 192 192
  669 67 67
  670 27 27
  684 90 90
  685 20 20
  686 12 12
//