MassBank Record: MSBNK-Waters-WA001359
ACCESSION: MSBNK-Waters-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: CC BY-NC
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$LINK: CAS
77337-76-9
CH$LINK: INCHIKEY
AFCGFAGUEYAMAO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3044259
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.480 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 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
//
system version 2.2.6-SNAPSHOT