ACCESSION: MSBNK-BAFG-CSL23111014802
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 80 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$NAME: Phenothiazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₉NS
CH$EXACT_MASS: 199.0456
CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
CH$LINK: CAS 92-84-2
CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 13.113 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 200.0529
MS$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$SPLASH: splash10-000l-3900000000-22a2b30864526e129591
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  39.0219 2 23
  44.9782 4.3 51
  50.0142 6.4 76
  51.0217 14 167
  52.0284 1.4 16
  53.0376 0.9 10
  61.0059 1.8 21
  62.0139 3.5 41
  63.0214 13.8 164
  65.0374 6 71
  68.978 13.4 159
  69.9852 3.2 38
  74.0135 2.4 28
  75.0212 6.1 72
  76.0282 2.1 25
  77.0372 19 226
  78.0333 1.4 16
  78.0434 1.1 13
  81.9855 2.7 32
  86.0139 1.7 20
  87.0213 5.2 62
  88.0286 2.8 33
  89.0371 21 250
  90.0432 2.9 34
  91.0523 1.1 13
  92.9776 1.2 14
  94.9933 4.9 58
  98.0141 1.2 14
  100.0282 1.5 17
  101.0368 6.4 76
  102.0437 4.7 56
  103.0513 1.1 13
  108.0007 2.3 27
  109.0076 1.2 14
  113.0367 25 298
  114.038 8.5 101
  115.0522 13 155
  116.0487 3.4 40
  117.0539 1.2 14
  126.0447 8 95
  127.052 17.9 213
  128.0482 15.3 182
  129.0429 3.2 38
  130.0626 0.8 9
  137.0368 3.7 44
  138.0441 3.1 37
  139.0525 83.7 999
  140.0483 70.4 840
  141.0516 3.1 37
  152.048 1.5 17
  153.0552 4.2 50
  154.0626 8.9 106
  155.0576 2.8 33
  164.047 5 59
  165.0545 2.4 28
  166.0634 33.5 399
  167.0708 12 143
  171.0241 2.2 26
  196.019 2.2 26
  197.0273 4 47
  198.0355 0.9 10
//