ACCESSION: MSBNK-BAFG-CSL2311108709
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-01b9-4900000000-ab4330cf87747b5a7888
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  42.0448 25.3 499
  44.0594 3.7 73
  51.0282 0.6 11
  55.0601 3 59
  56.0549 1.6 31
  57.0623 2 39
  58.0712 4.5 88
  65.0419 1.1 21
  67.0591 1 19
  68.0537 12.8 252
  68.9834 1.3 25
  70.0698 50.6 999
  74.0183 0.9 17
  75.0283 1.2 23
  77.0414 4.8 94
  80.0521 0.8 15
  82.0668 4.3 84
  83.0754 2 39
  84.0823 1.7 33
  87.0267 1 19
  88.0318 0.9 17
  89.04 4 78
  90.0502 0.6 11
  94.0682 0.6 11
  96.0824 2.2 43
  98.0162 1.1 21
  98.0978 38.5 760
  99.0235 1.2 23
  101.0392 1.6 31
  102.0463 1.8 35
  108.0046 0.7 13
  109.0091 0.5 9
  113.0381 4.8 94
  114.0469 2.1 41
  114.0606 0.5 9
  115.0546 7.7 152
  116.049 1.5 29
  125.0381 4.1 80
  126.0467 8.4 165
  126.1285 0.8 15
  127.0407 1.4 27
  127.054 5 98
  128.051 4.2 82
  128.0664 0.7 13
  134.0189 0.7 13
  137.0371 1.3 25
  138.0464 3.4 67
  139.055 48.1 949
  140.051 23.6 465
  141.058 1.3 25
  149.0392 1.4 27
  150.047 14.8 292
  151.055 21.2 418
  152.0519 7.8 153
  153.0574 7.5 148
  154.0641 4 78
  158.0198 1 19
  163.0533 1.1 21
  164.0493 6.4 126
  165.0602 2.6 51
  166.0657 41.3 815
  166.0919 0.8 15
  167.0735 43.8 864
  169.0094 1.5 29
  171.0265 1.8 35
  175.0444 1 19
  176.0497 1.2 23
  176.0625 0.8 15
  177.058 7.8 153
  177.0846 0.5 9
  178.0648 10.6 209
  179.0746 0.9 17
  182.0208 1.3 25
  183.0251 1.3 25
  184.0259 0.7 13
  185.0297 0.9 17
  186.038 1.3 25
  190.0654 0.8 15
  191.0746 1 19
  196.022 2.6 51
  197.0287 1.4 27
  198.0398 1.5 29
  202.0665 0.9 17
  203.0743 0.9 17
  204.0808 1.1 21
  208.0233 1.7 33
  209.0312 3.3 65
  210.0389 3 59
//
