ACCESSION: MSBNK-Eawag-EQ362305
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-0d6ea679d6bff377af73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.91
65.0385 C5H5+ 1 65.0386 -1.33
72.9837 C3H2Cl+ 1 72.984 -2.93
89.0384 C7H5+ 1 89.0386 -2.32
91.0541 C7H7+ 1 91.0542 -0.95
98.9995 C5H4Cl+ 1 98.9996 -1.36
115.0541 C9H7+ 1 115.0542 -1.19
122.9994 C7H4Cl+ 1 122.9996 -1.34
124.0074 C7H5Cl+ 1 124.0074 -0.48
125.0151 C7H6Cl+ 1 125.0153 -0.91
127.054 C10H7+ 1 127.0542 -1.63
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.29
132.9605 C5H3Cl2+ 1 132.9606 -0.99
145.0646 C7H12ClN+ 1 145.0653 -4.61
155.0603 C10H7N2+ 1 155.0604 -0.35
158.9761 C7H5Cl2+ 1 158.9763 -1.02
162.0229 C10H7Cl+ 1 162.0231 -0.98
190.0776 C15H10+ 1 190.0777 -0.43
203.0852 C16H11+ 1 203.0855 -1.76
204.0931 C16H12+ 1 204.0934 -1.04
205.1011 C16H13+ 1 205.1012 -0.47
212.0387 C14H9Cl+ 1 212.0387 -0.23
225.0466 C15H10Cl+ 1 225.0466 0.2
245.9994 C14H8Cl2+ 1 245.9998 -1.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
63.0227 14215.9 1
65.0385 16793.4 1
72.9837 31261.6 2
89.0384 81457.7 6
91.0541 399312.2 33
98.9995 148634 12
115.0541 67635.3 5
122.9994 1088673.6 91
124.0074 257327.6 21
125.0151 63051 5
127.054 29003.6 2
128.0619 742202.3 62
129.0697 1381992.4 115
132.9605 118515.6 9
145.0646 75354.9 6
155.0603 142137.1 11
158.9761 11928432 999
162.0229 173197.3 14
190.0776 35164.6 2
203.0852 38839.4 3
204.0931 58924 4
205.1011 138903.8 11
212.0387 43756.4 3
225.0466 89428.9 7
245.9994 15083 1
//
