MassBank Record: WA001364



 Acarbose; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 56180-94-0
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 2.400 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //