ACCESSION: MSBNK-Athens_Univ-AU150005
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.734 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$FOCUSED_ION: BASE_PEAK 306.0809
MS$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$SPLASH: splash10-0a4i-0900000000-66d32ac1a72b19534d41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9989 C7H4Cl+ 1 122.9996 -5.8
  124.006 C7H5Cl+ 1 124.0074 -11.83
  124.9957 C7H4[37]Cl+ 1 124.9972 -12.34
  126.0031 C7H5[37]Cl+ 1 126.005 -15.68
  127.0532 C10H7+ 1 127.0542 -7.8
  128.0613 C10H8+ 1 128.0621 -6.22
  129.0687 C10H9+ 1 129.0699 -9.24
  130.0722 C9[13]CH9+ 1 130.0738 -12.2
  132.9594 C5H3Cl2+ 1 132.9606 -9.06
  134.9565 C5H3Cl[37]Cl+ 1 134.9582 -12.83
  145.0636 C7H12ClN+ 1 145.0653 -11.66
  155.0595 C9H12Cl+ 1 155.0622 -17.71
  158.9752 C7H5Cl2+ 1 158.9763 -6.59
  159.9786 C6[13]CH5Cl2+ 1 159.9802 -9.84
  160.9723 C7H5Cl[37]Cl+ 1 160.9739 -10.1
  162.0217 C10H7Cl+ 1 162.0231 -8.72
  203.0843 C16H11+ 1 203.0855 -5.82
  204.092 C16H12+ 1 204.0934 -6.38
  205.1003 C16H13+ 1 205.1012 -4.46
  225.0456 C15H10Cl+ 1 225.0466 -4.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  122.9989 201420 95
  124.006 50264 23
  124.9957 42972 20
  126.0031 12912 6
  127.0532 20900 9
  128.0613 191300 90
  129.0687 159648 75
  130.0722 14820 6
  132.9594 36784 17
  134.9565 16492 7
  145.0636 19264 9
  155.0595 33852 15
  158.9752 2116232 999
  159.9786 110640 52
  160.9723 1025040 483
  162.0217 29816 14
  203.0843 14328 6
  204.092 18260 8
  205.1003 38776 18
  225.0456 23836 11
//