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MassBank Record: MSBNK-BAFG-CSL2311094372

Sertraline; LC-ESI-QTOF; MS2; 150 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BAFG-CSL2311094372
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sertraline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H17Cl2N
CH$EXACT_MASS: 305.0738
CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
CH$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$LINK: CAS 79617-96-2
CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.925 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 306.0811
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00g0-9400000000-01817692d4d64961f9f3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.029 5.6 211
  60.0035 1.4 52
  60.0133 0.9 33
  63.056 0.4 15
  65.0425 1.9 71
  71.9792 1.9 71
  72.9875 26.5 999
  74.0186 7.6 286
  75.0054 0.7 26
  75.026 4.6 173
  76.0333 4.2 158
  77.0412 9.9 373
  78.049 3.7 139
  82.9472 4.6 173
  85.0086 1.7 64
  86.0165 4.7 177
  87.0247 4 150
  88.0319 3.2 120
  89.0404 25.2 949
  91.055 0.5 18
  95.9751 0.5 18
  96.9845 4.7 177
  98.0164 2.5 94
  98.9988 1.1 41
  99.0213 0.7 26
  101.039 1.1 41
  102.0461 6.4 241
  106.9453 1.8 67
  111.023 0.7 26
  113.0383 0.8 30
  115.054 2.1 79
  122.0145 1.1 41
  122.9993 1.3 49
  126.046 3 113
  127.0532 4.9 184
  128.0618 6.2 233
  132.9593 0.5 18
  137.038 0.7 26
  139.0535 0.7 26
  149.0406 1.1 41
  150.047 3.5 131
  151.054 1.3 49
  152.0619 0.8 30
  161.0385 1.5 56
  162.0461 1.1 41
  163.0544 2.3 86
  174.046 1.7 64
  175.0537 0.5 18
  176.062 1.2 45
  186.0468 1.9 71
  187.0547 5.2 196
  188.0637 0.8 30
  189.0698 0.4 15
  199.0548 1.3 49
  200.0607 5 188
  201.0697 1.2 45
  202.0775 0.9 33
//

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