MassBank Record: WA001359



 Acamprosate; LC-ESI-Q; MS; POS; 60 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001359
RECORD_TITLE: Acamprosate; LC-ESI-Q; MS; POS; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Acamprosate CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H11NO4S CH$EXACT_MASS: 181.04088 CH$SMILES: CC(=O)NCCCS(O)(=O)=O CH$IUPAC: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10) CH$LINK: CAS 77337-76-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 2.480 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, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00dl-3900000000-31a58cec09706c32d902 PK$ANNOTATION: m/z type 182 [M+H]+ 204 [M+Na]+ PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 78 149 149 79 51 51 80 59 59 82 188 188 83 78 78 86 294 294 91 98 98 92 16 16 94 20 20 96 74 74 97 55 55 99 24 24 100 27 27 101 20 20 102 12 12 104 12 12 109 24 24 114 20 20 116 90 90 117 110 110 118 106 106 120 12 12 122 153 153 123 999 999 124 51 51 125 24 24 127 16 16 128 78 78 130 47 47 133 12 12 135 59 59 138 8 8 139 24 24 140 584 584 142 67 67 145 20 20 147 20 20 148 16 16 152 27 27 156 12 12 158 24 24 161 35 35 162 31 31 163 31 31 165 51 51 166 39 39 171 31 31 175 12 12 181 20 20 182 196 196 183 20 20 184 8 8 189 12 12 197 27 27 199 16 16 201 8 8 202 27 27 204 12 12 206 24 24 207 8 8 210 8 8 213 12 12 //