ACCESSION: MSBNK-BAFG-CSL2311108705
RECORD_TITLE: Thioridazine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-01b9-5900000000-ea2f2083b75a40ccdb30
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0435 24 348
  44.0597 2.9 42
  55.0593 5.1 74
  56.0545 1.5 21
  57.0616 1.1 15
  58.0708 8 116
  65.0427 1 14
  67.0581 2.1 30
  68.0533 15.6 226
  68.9835 1 14
  70.0698 62.2 903
  77.0402 2.8 40
  80.0527 0.8 11
  82.0661 5.1 74
  83.0745 2.9 42
  84.0824 3.5 50
  89.0394 2.3 33
  94.0668 0.8 11
  96.0819 3.3 47
  98.0976 57.8 839
  101.0388 1.4 20
  102.0459 1.3 18
  113.0388 3 43
  114.0471 1.2 17
  115.0537 8.3 120
  116.0482 0.8 11
  125.0385 2.6 37
  126.0455 6.5 94
  126.129 0.7 10
  127.0535 4.5 65
  128.0493 3.5 50
  129.0558 0.8 11
  137.0391 1 14
  138.046 2.1 30
  139.0541 39.5 573
  140.052 21.7 315
  149.0356 0.9 13
  150.0461 10.8 156
  151.0539 21.7 315
  152.0551 15.5 225
  153.057 11.5 166
  154.0644 5.1 74
  164.0494 4 58
  165.0573 2.5 36
  166.0652 40 580
  167.0728 68.8 999
  169.0104 0.9 13
  171.0273 2.1 30
  172.0279 0.7 10
  176.0554 1.6 23
  177.0567 8.2 119
  178.0649 18.2 264
  179.0726 3 43
  180.0801 0.7 10
  182.0198 1.2 17
  183.0253 2.1 30
  184.0285 1.8 26
  185.033 1 14
  186.0354 3 43
  190.0655 0.8 11
  191.0736 1 14
  196.0212 2.3 33
  197.029 2.6 37
  198.0349 1.7 24
  202.0624 1 14
  203.0746 1.1 15
  204.0809 1.7 24
  208.0201 1.8 26
  209.0301 5.7 82
  210.0349 7.4 107
  211.0448 1 14
  222.037 0.7 10
//
