ACCESSION: MSBNK-Eawag-EQ362308
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0079-9400000000-da638b2b61b73d765a6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.72
53.0385 C4H5+ 1 53.0386 -1.26
61.0072 C5H+ 1 61.0073 -1.91
62.015 C5H2+ 1 62.0151 -1.64
63.0228 C5H3+ 1 63.0229 -1.37
65.0385 C5H5+ 1 65.0386 -1.33
72.9838 C3H2Cl+ 1 72.984 -1.7
74.0149 C6H2+ 1 74.0151 -2.59
74.9995 C3H4Cl+ 1 74.9996 -1.12
75.0228 C6H3+ 1 75.0229 -2.09
76.0306 C6H4+ 1 76.0308 -2.52
77.0383 C6H5+ 1 77.0386 -3.59
78.0463 C6H6+ 1 78.0464 -1.17
82.9449 CHCl2+ 1 82.945 -1.35
86.0149 C7H2+ 1 86.0151 -2.69
87.0228 C7H3+ 1 87.0229 -1.11
88.0306 C7H4+ 1 88.0308 -1.27
89.0384 C7H5+ 1 89.0386 -1.53
91.0541 C7H7+ 1 91.0542 -0.95
95.049 C6H7O+ 1 95.0491 -1.8
96.9838 C5H2Cl+ 1 96.984 -1.18
98.9995 C5H4Cl+ 1 98.9996 -1.36
102.0463 C8H6+ 1 102.0464 -1.49
103.0542 C8H7+ 1 103.0542 -0.45
105.0446 C6H5N2+ 1 105.0447 -1.28
106.9448 C3HCl2+ 1 106.945 -1.33
108.9605 C3H3Cl2+ 1 108.9606 -0.93
115.0541 C9H7+ 1 115.0542 -1.36
122.9994 C7H4Cl+ 1 122.9996 -1.34
124.0073 C7H5Cl+ 1 124.0074 -0.96
125.015 C7H6Cl+ 1 125.0153 -1.71
126.0462 C10H6+ 1 126.0464 -1.28
127.0541 C10H7+ 1 127.0542 -1.39
128.0619 C10H8+ 1 128.0621 -1.34
129.0445 C8H5N2+ 1 129.0447 -2.05
132.9605 C5H3Cl2+ 1 132.9606 -1.37
145.0648 C7H12ClN+ 1 145.0653 -3.02
152.0621 C12H8+ 1 152.0621 0.32
155.0602 C10H7N2+ 1 155.0604 -1.13
158.9761 C7H5Cl2+ 1 158.9763 -1.27
163.054 C13H7+ 1 163.0542 -1.08
164.0617 C13H8+ 1 164.0621 -2.14
176.0618 C14H8+ 1 176.0621 -1.6
178.0778 C14H10+ 1 178.0777 0.27
188.062 C15H8+ 1 188.0621 -0.22
189.0698 C15H9+ 1 189.0699 -0.62
199.0307 C13H8Cl+ 1 199.0309 -1.03
200.0621 C16H8+ 1 200.0621 0.14
201.0697 C16H9+ 1 201.0699 -0.78
202.0774 C16H10+ 1 202.0777 -1.54
203.0851 C16H11+ 1 203.0855 -2.25
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0151 38540.5 10
51.0229 74606.1 20
53.0385 47611.6 13
61.0072 31559.5 8
62.015 265896.8 72
63.0228 774906.6 211
65.0385 191626.8 52
72.9838 1920730.1 524
74.0149 13486.4 3
74.9995 32792.1 8
75.0228 65574.8 17
76.0306 14025.5 3
77.0383 57561.3 15
78.0463 108050.1 29
82.9449 183408.3 50
86.0149 8996.6 2
87.0228 83224.8 22
88.0306 287450.4 78
89.0384 3656218.8 999
91.0541 79517.7 21
95.049 119208.9 32
96.9838 617093.4 168
98.9995 702008.7 191
102.0463 216329.8 59
103.0542 47113.3 12
105.0446 105052 28
106.9448 78941.9 21
108.9605 11399.6 3
115.0541 130448.7 35
122.9994 1295017.4 353
124.0073 233955.4 63
125.015 11301.8 3
126.0462 139315.4 38
127.0541 201690.2 55
128.0619 1080158.6 295
129.0445 38417.8 10
132.9605 337183.8 92
145.0648 88150.7 24
152.0621 8877.6 2
155.0602 195334.6 53
158.9761 124698.3 34
163.054 47184.1 12
164.0617 9454.3 2
176.0618 68125.5 18
178.0778 9082.6 2
188.062 11706.5 3
189.0698 171596.7 46
199.0307 13081.6 3
200.0621 14283.8 3
201.0697 13837.5 3
202.0774 177869.1 48
203.0851 32248.3 8
//
