MassBank Record: WA001366



 Acarbose; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001366
RECORD_TITLE: Acarbose; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0f6t-0905001000-dc324449fed4081c6ef1 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 102 12 12 103 16 16 110 20 20 111 74 74 112 27 27 114 20 20 116 35 35 117 16 16 118 67 67 121 31 31 122 24 24 123 47 47 124 8 8 128 114 114 129 20 20 130 12 12 132 12 12 136 16 16 137 8 8 139 35 35 141 12 12 146 999 999 147 47 47 148 12 12 149 8 8 150 8 8 152 16 16 153 12 12 166 8 8 174 8 8 180 35 35 190 12 12 193 12 12 194 12 12 198 24 24 199 8 8 202 8 8 229 8 8 240 12 12 241 8 8 252 16 16 268 16 16 270 16 16 279 8 8 286 74 74 287 12 12 304 932 932 305 110 110 306 27 27 316 12 12 326 8 8 329 8 8 334 8 8 342 8 8 360 8 8 365 16 16 378 8 8 388 8 8 406 8 8 466 20 20 532 12 12 564 20 20 570 8 8 646 86 86 647 20 20 668 133 133 669 55 55 670 12 12 684 43 43 685 12 12 686 8 8 //