ACCESSION: MSBNK-BAFG-CSL2311108707
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0gic-4900000000-c88f225983281fda994f
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  42.0438 26.4 445
  44.0583 3.4 57
  51.029 1.4 23
  55.0602 2.4 40
  56.0543 1.4 23
  56.0668 0.7 11
  57.063 1.5 25
  58.0714 4.1 69
  65.0442 1.5 25
  67.0576 0.7 11
  68.0534 14.3 241
  68.9839 2.6 43
  70.0695 45.7 771
  74.0185 2.1 35
  75.0253 2.7 45
  76.0351 1.5 25
  77.0403 5.7 96
  78.0497 0.6 10
  80.0512 0.7 11
  82.0674 3.8 64
  83.0757 1.6 27
  84.0851 1.4 23
  86.0181 1.3 21
  87.0243 1.4 23
  88.0314 1.6 27
  89.0404 6.7 113
  90.0487 0.6 10
  92.9808 0.7 11
  96.0814 2 33
  98.0165 1.6 27
  98.0977 28.1 474
  99.023 2.2 37
  101.0391 2.2 37
  102.0461 2.2 37
  108.0062 0.7 11
  109.0127 0.7 11
  113.0375 8.1 136
  114.0459 3.7 62
  115.0541 9.1 153
  116.0487 2.1 35
  117.0591 0.7 11
  125.0383 4.8 80
  126.0463 10 168
  127.0539 6.7 113
  128.0493 4.1 69
  128.0689 0.6 10
  129.0546 0.7 11
  134.0173 1 16
  137.0383 2.9 48
  138.0455 4.9 82
  139.0544 59.2 999
  140.0494 24.3 410
  141.0578 0.9 15
  149.0376 2.9 48
  150.0461 21 354
  151.0534 21.4 361
  152.0546 10.7 180
  153.0556 5.7 96
  154.0642 2.6 43
  163.053 1.6 27
  164.0486 8.7 146
  165.0584 2.5 42
  166.0651 37.3 629
  167.0725 26.8 452
  169.0081 1.1 18
  171.0259 1.7 28
  172.0224 0.6 10
  176.0528 2.3 38
  177.0571 6.3 106
  178.0642 5.6 94
  179.0717 0.7 11
  182.0164 1 16
  183.0245 1 16
  186.0355 0.9 15
  190.0647 1.3 21
  191.0711 1.1 18
  196.0236 1.9 32
  197.0282 1.2 20
  202.0654 1.2 20
  203.0701 0.6 10
  204.0803 0.7 11
  208.0228 1.3 21
  209.031 3.1 52
  210.036 1.5 25
//
