ACCESSION: MSBNK-BAFG-CSL2311108701
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Thioridazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C21H26N2S2
CH$EXACT_MASS: 370.1537
CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC
CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
CH$LINK: CAS 50-52-2
CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.472 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 371.161
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: splash10-0002-9520000000-e86ff07051fc408cd178
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  42.0441 15 67
  44.0575 4.4 19
  55.0608 13.1 58
  58.0714 26.8 120
  67.0582 3.1 13
  68.0533 10.7 48
  70.0704 109.6 492
  82.0674 4.5 20
  83.0749 4.5 20
  84.0827 10.1 45
  96.0814 7.4 33
  98.099 222.1 999
  126.1282 24 107
  139.0537 6.7 30
  151.0558 4 17
  152.0602 3.5 15
  153.0569 5.5 24
  154.0645 4.7 21
  166.0652 14.8 66
  167.0733 87.5 393
  171.0264 2.3 10
  177.0578 6 26
  178.0649 24.2 108
  179.0729 30.7 138
  180.0816 2.9 13
  183.0271 3.1 13
  184.033 2.4 10
  186.0371 7.3 32
  197.0294 2.6 11
  198.0372 9.3 41
  199.0453 16.7 75
  204.0801 3.8 17
  209.0296 7.2 32
  210.0372 26.7 120
  211.0452 55.5 249
  223.0452 2.5 11
  226.0686 8 35
  230.0093 3.3 14
  242.0082 5.3 23
//
