ACCESSION: MSBNK-Eawag-EQ362306
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-39b9fe75564c8bf26cf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.21
65.0385 C5H5+ 1 65.0386 -1.33
72.9838 C3H2Cl+ 1 72.984 -2.25
88.0306 C7H4+ 1 88.0308 -2.29
89.0384 C7H5+ 1 89.0386 -1.53
91.0541 C7H7+ 1 91.0542 -0.95
96.9839 C5H2Cl+ 1 96.984 -0.97
98.9995 C5H4Cl+ 1 98.9996 -1.36
102.0463 C8H6+ 1 102.0464 -0.9
103.054 C8H7+ 1 103.0542 -1.81
115.0542 C9H7+ 1 115.0542 -0.32
122.9994 C7H4Cl+ 1 122.9996 -1.25
124.0073 C7H5Cl+ 1 124.0074 -0.8
125.0151 C7H6Cl+ 1 125.0153 -1.31
126.0463 C10H6+ 1 126.0464 -0.96
127.054 C10H7+ 1 127.0542 -1.94
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.37
132.9605 C5H3Cl2+ 1 132.9606 -0.92
145.0647 C7H12ClN+ 1 145.0653 -4.06
155.0602 C10H7N2+ 1 155.0604 -1.13
158.9761 C7H5Cl2+ 1 158.9763 -0.89
162.0229 C10H7Cl+ 1 162.0231 -1.17
189.0696 C15H9+ 1 189.0699 -1.57
190.0775 C15H10+ 1 190.0777 -0.96
202.0772 C16H10+ 1 202.0777 -2.24
203.0851 C16H11+ 1 203.0855 -2.2
204.0932 C16H12+ 1 204.0934 -0.65
205.1012 C16H13+ 1 205.1012 0.26
212.0382 C14H9Cl+ 1 212.0387 -2.4
225.0465 C15H10Cl+ 1 225.0466 -0.06
246 C14H8Cl2+ 1 245.9998 0.91
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
63.0228 31078.9 3
65.0385 43030.1 5
72.9838 95886.8 12
88.0306 11007.8 1
89.0384 539075.6 68
91.0541 366393.5 46
96.9839 42037.1 5
98.9995 530231.3 67
102.0463 10586.8 1
103.054 11456.4 1
115.0542 62217.2 7
122.9994 2769944.5 353
124.0073 930834.6 118
125.0151 53996 6
126.0463 11128.3 1
127.054 62334.6 7
128.0619 1281043.1 163
129.0697 755420.4 96
132.9605 358449.5 45
145.0647 109411.7 13
155.0602 248062 31
158.9761 7816960.5 999
162.0229 163141.1 20
189.0696 30973 3
190.0775 63426.5 8
202.0772 34690.7 4
203.0851 70259.6 8
204.0932 85370.9 10
205.1012 69697.8 8
212.0382 39123.4 4
225.0465 84259.9 10
246 8788 1
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