MassBank Record: WA001365



 Acarbose; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001365
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0901001000-393846893e4cf8cd6d00 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 100 27 27 102 20 20 104 8 8 105 24 24 106 8 8 109 8 8 110 98 98 111 141 141 114 16 16 118 20 20 122 47 47 123 94 94 126 59 59 128 274 274 129 31 31 130 8 8 133 8 8 136 16 16 139 12 12 141 12 12 144 27 27 146 999 999 147 67 67 148 16 16 156 16 16 157 8 8 158 8 8 159 8 8 162 31 31 166 16 16 168 8 8 172 12 12 173 8 8 176 12 12 182 8 8 185 8 8 204 8 8 220 12 12 232 8 8 250 8 8 252 12 12 254 16 16 268 31 31 269 8 8 270 47 47 286 47 47 288 8 8 304 294 294 305 35 35 316 8 8 325 12 12 326 20 20 327 12 12 360 16 16 365 24 24 366 12 12 388 8 8 396 8 8 414 12 12 432 8 8 460 8 8 488 12 12 514 8 8 564 16 16 566 8 8 608 12 12 646 55 55 647 20 20 648 8 8 668 118 118 669 39 39 670 12 12 684 39 39 685 12 12 //