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MassBank Record: MSBNK-BAFG-CSL2311094360

Sertraline; LC-ESI-QTOF; MS2; 130 V

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

ACCESSION: MSBNK-BAFG-CSL2311094360
RECORD_TITLE: Sertraline; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-009i-9400000000-b10cea08e27c1a65b2eb
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  48.9897 1.7 33
  51.029 3.9 75
  60.0052 1 19
  63.0546 1 19
  65.0425 2 38
  72.9875 37.3 726
  74.0171 4.1 79
  75.0253 3.8 74
  76.0332 2.6 50
  77.0412 11.8 229
  78.0494 4.5 87
  82.9471 6.4 124
  85.0122 1 19
  86.0176 2.6 50
  87.0244 4 77
  88.0331 5.5 107
  89.0407 51.3 999
  91.0553 1.2 23
  96.9851 10.2 198
  98.0159 1.4 27
  98.9995 4.1 79
  101.0401 1.9 37
  102.047 9.8 190
  106.9448 2.1 40
  113.0389 0.8 15
  115.0547 3.7 72
  122.9997 5.9 114
  124.0075 0.5 9
  125.0394 0.5 9
  126.0464 3.9 75
  127.0539 8.2 159
  128.0616 16.3 317
  132.9621 2.4 46
  149.0401 0.7 13
  150.0465 4.5 87
  151.0537 1.7 33
  152.0622 1.2 23
  161.0366 0.5 9
  162.047 1.2 23
  163.0532 4 77
  164.0618 0.5 9
  174.0485 1.3 25
  175.0554 0.8 15
  176.0622 2.4 46
  186.0439 0.9 17
  187.0537 6.4 124
  188.0617 1.8 35
  189.0694 1.9 37
  200.0621 5 97
  201.0711 2.6 50
  202.0769 3.7 72
//

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