ACCESSION: MSBNK-Athens_Univ-AU156605
RECORD_TITLE: Norsertraline; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1566
CH$NAME: Norsertraline
CH$NAME: Desmethylsertraline
CH$NAME: (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15Cl2N
CH$EXACT_MASS: 291.0581548
CH$SMILES: N[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
CH$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/t11-,16-/m0/s1
CH$LINK: CAS
87857-41-8
CH$LINK: PUBCHEM
CID:114743
CH$LINK: INCHIKEY
SRPXSILJHWNFMK-ZBEGNZNMSA-N
CH$LINK: CHEMSPIDER
102729
CH$LINK: COMPTOX
DTXSID60236666
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1112
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0654
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0bt9-0900000000-cac93f0820b20de2d09d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.9989 C7H4Cl+ 1 122.9996 -5.44
124.005 C7H5Cl+ 1 124.0074 -19.66
125.0127 C7H6Cl+ 1 125.0153 -20.34
127.0538 C10H7+ 1 127.0542 -3.38
128.0609 C10H8+ 1 128.0621 -9.2
129.0686 C10H9+ 1 129.0699 -9.8
132.9597 C5H3Cl2+ 1 132.9606 -7.04
145.0634 C7H12ClN+ 1 145.0653 -12.87
155.0591 C9H12Cl+ 1 155.0622 -19.77
158.9753 C7H5Cl2+ 1 158.9763 -5.87
159.9786 C6[13]CH5Cl2+ 1 159.9797 -6.88
160.9724 C7H5[37]Cl[35]Cl+ 1 160.9734 -6.21
161.9764 C6[13]CH5[37]Cl[35]Cl+ 1 161.9767 -1.85
162.0232 C10H7Cl+ 1 162.0231 0.58
189.0672 C15H9+ 1 189.0699 -14.39
190.0772 C15H10+ 1 190.0777 -2.52
205.0993 C16H13+ 1 205.1012 -9.16
225.0445 C15H10Cl+ 1 225.0466 -9.33
227.042 C12H13Cl2+ 1 227.0389 13.68
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
122.9989 3392 184
124.005 1096 59
125.0127 356 19
127.0538 420 22
128.0609 3156 171
129.0686 2328 126
132.9597 732 39
145.0634 624 34
155.0591 516 28
158.9753 19500 999
159.9786 1628 83
160.9724 10348 530
161.9764 848 43
162.0232 508 27
189.0672 324 17
190.0772 304 16
205.0993 524 28
225.0445 620 33
227.042 356 19
//
