ACCESSION: MSBNK-Eawag-EQ362304
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3623
CH$NAME: Norsertraline
CH$NAME: 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-
CH$NAME: 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15Cl2N
CH$EXACT_MASS: 291.05815
CH$SMILES: C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N
CH$IUPAC: InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2
CH$LINK: CAS
87857-41-8
CH$LINK: PUBCHEM
CID:577181
CH$LINK: INCHIKEY
SRPXSILJHWNFMK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
501757
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 275.0379
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0654
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0900000000-04cd5488b9f08c171f83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -0.95
115.054 C9H7+ 1 115.0542 -2.32
122.9995 C7H4Cl+ 1 122.9996 -1.09
124.0073 C7H5Cl+ 1 124.0074 -0.96
125.0151 C7H6Cl+ 1 125.0153 -1.39
128.0619 C10H8+ 1 128.0621 -1.11
129.0697 C10H9+ 1 129.0699 -1.29
132.9604 C5H3Cl2+ 1 132.9606 -1.59
155.0602 C10H7N2+ 1 155.0604 -1.06
158.9761 C7H5Cl2+ 1 158.9763 -1.02
162.0229 C10H7Cl+ 1 162.0231 -1.42
196.9915 C10H7Cl2+ 1 196.9919 -2.29
204.093 C16H12+ 1 204.0934 -1.92
205.1009 C16H13+ 1 205.1012 -1.3
212.0383 C14H9Cl+ 1 212.0387 -2.17
225.0462 C15H10Cl+ 1 225.0466 -1.75
240.0696 C16H13Cl+ 1 240.07 -1.58
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
91.0541 474544.5 33
115.054 54717.5 3
122.9995 210020.2 14
124.0073 40962.1 2
125.0151 34576.7 2
128.0619 223976.5 15
129.0697 2076530 145
132.9604 27669.8 1
155.0602 50721.9 3
158.9761 14270373 999
162.0229 145801.2 10
196.9915 87692.8 6
204.093 15032.8 1
205.1009 158965 11
212.0383 37426 2
225.0462 65286.2 4
240.0696 102831.8 7
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