ACCESSION: MSBNK-Athens_Univ-AU150006
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1500

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$EXACT_MASS: 305.0738049
CH$SMILES: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C12
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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.6 eV
AC$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 8.741 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$FOCUSED_ION: BASE_PEAK 306.0811
MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bvi-0920000000-8026786d6818f4c354a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0547 C7H7+ 1 91.0542 4.88
  92.058 C6[13]CH7+ 1 92.0581 -1.48
  115.055 C9H7+ 1 115.0542 6.79
  122.9987 C7H4Cl+ 1 122.9996 -7.07
  128.0613 C10H8+ 1 128.0621 -6.04
  129.0699 C10H9+ 1 129.0699 -0.12
  130.073 C9[13]CH9+ 1 130.0738 -5.87
  155.0589 C9H12Cl+ 1 155.0622 -21.54
  158.9754 C7H5Cl2+ 1 158.9763 -5.27
  159.9788 C6[13]CH5Cl2+ 1 159.9802 -8.84
  160.9725 C7H5Cl[37]Cl+ 1 160.9739 -8.65
  196.9915 C10H7Cl2+ 1 196.9919 -1.94
  198.9888 C10H7Cl[37]Cl+ 1 198.9895 -3.49
  205.1002 C16H13+ 1 205.1012 -4.91
  240.0694 C16H13Cl+ 1 240.07 -2.75
  275.0391 C16H13Cl2+ 1 275.0389 0.76
  276.0421 C15[13]CH13Cl2+ 1 276.0428 -2.62
  277.0363 C16H13Cl[37]Cl+ 1 277.0365 -0.83
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0547 109432 110
  92.058 6096 6
  115.055 10060 10
  122.9987 7728 7
  128.0613 24440 24
  129.0699 253560 256
  130.073 23276 23
  155.0589 5068 5
  158.9754 986276 999
  159.9788 67656 68
  160.9725 513404 520
  196.9915 13796 13
  198.9888 8260 8
  205.1002 5952 6
  240.0694 19928 20
  275.0391 265012 268
  276.0421 60380 61
  277.0363 173356 175
//