ACCESSION: MSBNK-BAFG-CSL2311108703
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0fyc-5900000000-f4580867867c83091436
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  42.0439 22.6 398
  44.0584 2.2 38
  51.0281 1 17
  55.0603 2 35
  56.0557 1.8 31
  57.0616 0.9 15
  58.0697 2.6 45
  65.0443 1.4 24
  67.0544 1.1 19
  68.0534 12.7 224
  68.9833 2.9 51
  70.0695 33.4 589
  74.0193 2.5 44
  75.0253 2.5 44
  76.0343 1.9 33
  77.0412 7.9 139
  78.0487 0.7 12
  80.0521 0.9 15
  82.0676 4.6 81
  83.0746 1.2 21
  84.0841 0.8 14
  86.0173 1.3 22
  87.027 2.7 47
  88.0329 1.8 31
  89.0411 8.8 155
  90.0482 0.6 10
  92.9802 0.7 12
  96.0802 1.4 24
  98.0168 2.6 45
  98.0971 18.8 331
  99.0229 3.5 61
  101.0395 2.3 40
  102.0468 2.6 45
  108.0029 0.6 10
  113.0386 9.5 167
  114.0458 3.8 67
  115.0546 7.7 135
  116.05 1.3 22
  117.0577 0.8 14
  125.0379 5.7 100
  126.0466 9.2 162
  127.0528 5.8 102
  128.0491 3.4 60
  134.0177 0.6 10
  137.0381 3.5 61
  138.0462 4.4 77
  139.0548 56.6 999
  140.05 26.2 462
  141.0579 0.7 12
  149.0395 2.1 37
  150.0466 20.5 361
  151.0545 18 317
  152.0554 9.4 165
  153.057 3.8 67
  154.064 1.3 22
  158.02 0.9 15
  163.0561 1.6 28
  164.0484 6.5 114
  165.0562 1.6 28
  165.0711 0.6 10
  166.0652 26.4 465
  167.0731 13.9 245
  175.0421 0.9 15
  176.053 1.5 26
  177.0571 5.9 104
  178.0648 3 52
  182.0174 0.6 10
  183.0261 1.1 19
  184.0263 0.6 10
  190.0634 1 17
  196.023 1.3 22
  197.0294 0.7 12
  202.0653 0.9 15
  208.024 1 17
  209.0305 1.9 33
  210.0343 0.6 10
//
