MassBank Record: MSBNK-Waters-WA002509
ACCESSION: MSBNK-Waters-WA002509
RECORD_TITLE: Tramadol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Tramadol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.18853
CH$SMILES: COc(c2)cc(cc2)C(O)(C1)C(CN(C)C)CCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
CH$LINK: CAS
27203-92-5
CH$LINK: INCHIKEY
TVYLLZQTGLZFBW-ZBFHGGJFSA-N
CH$LINK: COMPTOX
DTXSID90858931
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.900 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0290000000-02df307c1c0ab2e02ce9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
109 39 39
110 16 16
111 35 35
113 47 47
115 43 43
121 90 90
123 16 16
135 43 43
145 20 20
150 12 12
156 24 24
159 55 55
168 16 16
187 71 71
201 63 63
246 196 196
247 12 12
249 16 16
262 74 74
263 27 27
264 999 999
265 149 149
266 31 31
278 51 51
//
system version 2.2.8-SNAPSHOT