ACCESSION: MSBNK-BAFG-CSL2311108713
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-00r2-9710000000-8d5e7bb96402cd4baf7e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0441 21.9 133
  44.0578 4.2 25
  55.0599 11.8 71
  57.0638 1.7 10
  58.0717 24.6 150
  67.058 3.4 20
  68.0537 11.4 69
  70.0702 107.1 653
  82.0676 5.3 32
  83.075 4.7 28
  84.0834 7.9 48
  96.0822 6.2 37
  98.0989 163.8 999
  115.0534 2.3 14
  126.1282 11.2 68
  139.0543 12 73
  140.0499 3.2 19
  150.0473 2.7 16
  151.0549 9.6 58
  152.0581 5.4 32
  153.0578 9.2 56
  154.0639 4.7 28
  166.0656 24.6 150
  167.0737 115.4 703
  171.0248 2.6 15
  177.0577 5.7 34
  178.0653 28.8 175
  179.0727 17.4 106
  180.0797 1.8 10
  183.026 3.8 23
  184.0327 2.2 13
  185.0274 2.2 13
  186.0367 10.6 64
  197.031 3.7 22
  198.0371 7.4 45
  199.0458 10.3 62
  204.0798 4.5 27
  209.0309 10.2 62
  210.037 21.7 132
  211.045 32.1 195
  223.0445 2.1 12
  226.0666 2.3 14
  242.0088 3.7 22
//
