ACCESSION: MSBNK-Eawag-EQ362303
RECORD_TITLE: Norsertraline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-e64e4e3272a30e8f3ca0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.17
  115.0541 C9H7+ 1 115.0542 -0.75
  128.0618 C10H8+ 1 128.0621 -1.57
  129.0697 C10H9+ 1 129.0699 -1.37
  158.9761 C7H5Cl2+ 1 158.9763 -1.08
  162.023 C10H7Cl+ 1 162.0231 -0.8
  196.9917 C10H7Cl2+ 1 196.9919 -0.92
  205.101 C16H13+ 1 205.1012 -0.91
  212.0384 C14H9Cl+ 1 212.0387 -1.74
  240.0698 C16H13Cl+ 1 240.07 -1.12
  275.0386 C16H13Cl2+ 1 275.0389 -1.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0541 568844.2 42
  115.0541 96796.8 7
  128.0618 17485.9 1
  129.0697 2370170.2 175
  158.9761 13499550 999
  162.023 51001.5 3
  196.9917 169561.7 12
  205.101 47867 3
  212.0384 38148.1 2
  240.0698 180995 13
  275.0386 208104.8 15
//