ACCESSION: MSBNK-BAFG-CSL2311108708
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-014j-6900000000-c3925ae6808a56477014
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0443 22.7 241
  44.0575 3.4 36
  55.0604 8.5 90
  56.0541 1.4 14
  56.0644 0.9 9
  57.0622 1.6 17
  58.0706 11.8 125
  65.0431 1.2 12
  67.0592 1.4 14
  68.0526 13.7 145
  68.9828 1 10
  70.07 73.8 785
  77.0419 1.6 17
  82.0671 4.9 52
  83.0744 3 31
  84.0832 4.2 44
  89.0409 1.2 12
  96.0816 5.3 56
  98.0984 79.2 842
  113.0391 1.2 12
  114.0455 1.3 13
  115.0551 4 42
  125.0398 2 21
  126.0458 4.4 46
  126.1273 2.4 25
  127.056 2.6 27
  128.0508 3.1 32
  138.0464 2 21
  139.0545 28.6 304
  140.0506 14.8 157
  150.0461 7.9 84
  151.0543 19.1 203
  152.0581 11.3 120
  153.0575 11.2 119
  154.0657 5.7 60
  164.0503 2.6 27
  165.057 1.8 19
  165.0674 1.2 12
  166.0654 40.4 429
  167.0737 93.9 999
  171.0255 2.8 29
  176.0541 1.5 15
  177.0558 7.9 84
  178.0654 23.2 246
  179.0729 6.5 69
  180.0797 1.7 18
  183.0252 3.9 41
  184.0344 1.5 15
  185.0295 1.5 15
  186.0363 5.7 60
  190.0656 1.2 12
  191.0735 1.4 14
  196.0207 2.4 25
  197.0307 2.6 27
  198.0377 5.3 56
  199.0461 1.7 18
  204.082 3.7 39
  208.0231 2.3 24
  209.0293 7.5 79
  210.0373 9 95
  211.0433 3.6 38
  222.0358 1 10
  242.0093 1 10
//
