ACCESSION: MSBNK-BAFG-CSL2311108714
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-01ba-7910000000-f48f34d216e1cec69bb2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0436 17.4 150
  44.0579 4.5 38
  55.0604 8.8 75
  57.0608 1.4 12
  58.0709 15.1 130
  67.0572 2.9 25
  68.0533 12.2 105
  70.0699 86.6 747
  82.0665 5.3 45
  83.0751 4.3 37
  84.0823 5.6 48
  96.082 5 43
  98.0982 109.5 944
  115.0533 3.8 32
  126.0467 2.2 18
  126.1275 5 43
  127.054 1.5 12
  128.0483 1.5 12
  139.0543 22.7 195
  140.0521 8.4 72
  150.0459 3.8 32
  151.0542 14.9 128
  152.0569 9.1 78
  153.0566 11.6 100
  154.065 5.3 45
  164.0504 2.1 18
  165.0593 1.4 12
  166.0653 30 258
  167.0735 115.8 999
  171.0279 3.3 28
  177.0571 8.6 74
  178.0653 31.4 270
  179.0722 11.8 101
  180.0804 2.2 18
  183.0258 3.7 31
  184.0323 2.2 18
  185.0328 1.9 16
  186.0372 6.6 56
  191.0725 1.5 12
  196.0226 2 17
  197.0312 3.1 26
  198.037 6.8 58
  199.0458 4.1 35
  203.073 1.2 10
  204.0815 4.6 39
  208.0272 1.7 14
  209.0289 8.9 76
  210.0376 15 129
  211.0452 12.3 106
  222.0373 1.2 10
  223.0428 1.6 13
  242.0074 1.9 16
//
