MassBank Record: MSBNK-Waters-WA000318
ACCESSION: MSBNK-Waters-WA000318
RECORD_TITLE: Venlafaxine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Venlafaxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.20418
CH$SMILES: COc(c2)ccc(c2)C(CN(C)C)C(O)(C1)CCCC1
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS
93413-69-5
CH$LINK: INCHIKEY
PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6023737
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.320 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0900000000-9b7eeb4a286c3ab84517
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
103 16 16
105 74 74
106 24 24
107 59 59
108 8 8
109 24 24
115 51 51
116 16 16
117 31 31
118 55 55
119 47 47
121 999 999
122 67 67
128 16 16
129 20 20
130 8 8
131 24 24
132 74 74
133 20 20
135 59 59
141 24 24
142 8 8
143 8 8
144 35 35
145 27 27
146 8 8
147 172 172
148 20 20
155 8 8
158 59 59
159 63 63
160 12 12
161 8 8
162 39 39
163 20 20
164 8 8
171 8 8
173 55 55
174 12 12
177 16 16
178 8 8
//
system version 2.2.6-SNAPSHOT