ACCESSION: MSBNK-CASMI_2016-SM862703
RECORD_TITLE: Sertraline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8627

CH$NAME: Sertraline
CH$NAME: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇Cl₂N
CH$EXACT_MASS: 305.07380
CH$SMILES: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=C1C=CC=C2
CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
CH$LINK: CAS 79559-97-0
CH$LINK: CHEBI 9123
CH$LINK: KEGG C07246
CH$LINK: PUBCHEM CID:68617
CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N
CH$LINK: CHEMSPIDER 61881
CH$LINK: COMPTOX DTXSID6023577

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.386 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 306.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811
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 2.3.1

PK$SPLASH: splash10-0a6r-0950000000-2a9cba59b69c41b10a59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.34
  115.0542 C9H7+ 1 115.0542 -0.19
  122.9996 C7H4Cl+ 1 122.9996 -0.35
  128.062 C10H8+ 1 128.0621 -0.78
  129.0698 C10H9+ 1 129.0699 -0.31
  158.9762 C7H5Cl2+ 1 158.9763 -0.24
  162.023 C10H7Cl+ 1 162.0231 -0.31
  196.9918 C10H7Cl2+ 1 196.9919 -0.44
  205.1015 C16H13+ 1 205.1012 1.77
  240.0698 C16H13Cl+ 1 240.07 -1
  275.0388 C16H13Cl2+ 1 275.0389 -0.33
  306.0811 C17H18Cl2N+ 1 306.0811 0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0542 9036443 67
  115.0542 1011186.8 7
  122.9996 538728.8 4
  128.062 790714.7 5
  129.0698 27301618 204
  158.9762 133051712 999
  162.023 505268.1 3
  196.9918 1836327.5 13
  205.1015 364477.3 2
  240.0698 1205941.1 9
  275.0388 94485760 709
  306.0811 5207787 39
//