MassBank Record: MSBNK-Waters-WA002814
ACCESSION: MSBNK-Waters-WA002814
RECORD_TITLE: O-Desmethylvenlafaxine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: O-Desmethylvenlafaxine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.18853
CH$SMILES: CN(C)CC(c(c2)ccc(O)c2)C(O)(C1)CCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
CH$LINK: CAS
93413-62-8
CH$LINK: INCHIKEY
KYYIDSXMWOZKMP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40869118
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.060 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0900000000-426726e0f63546a1533e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
103 90 90
105 372 372
107 999 999
108 55 55
115 137 137
116 35 35
117 16 16
118 407 407
119 35 35
121 27 27
127 12 12
128 12 12
129 16 16
131 67 67
132 20 20
133 125 125
134 12 12
141 27 27
144 63 63
145 74 74
146 204 204
147 12 12
148 27 27
149 39 39
150 12 12
155 16 16
157 12 12
158 8 8
159 31 31
164 364 364
165 43 43
264 47 47
//