ACCESSION: MSBNK-BAFG-CSL23111014797
RECORD_TITLE: Phenothiazine; 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$NAME: Phenothiazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0ik9-9000000000-12bfc58a0949ef996eea
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  35.9985 0.9 52
  37.0066 4.4 255
  38.0142 2.5 145
  39.0222 3.9 226
  43.9701 0.4 23
  44.9782 2.4 139
  49.0063 4.7 272
  50.0142 17.2 999
  51.0217 8.2 476
  52.0169 0.5 29
  59.9988 2.2 127
  61.006 11.3 656
  62.0137 12.7 737
  63.0218 9.1 528
  67.9701 2.2 127
  68.9779 11.6 673
  69.9798 0.4 23
  73.0058 2.8 162
  74.0139 11.4 662
  75.0093 0.5 29
  75.0211 2.1 121
  76.0173 0.6 34
  77.0368 0.5 29
  80.9776 0.6 34
  81.9855 0.4 23
  83.9974 0.9 52
  85.006 5.4 313
  86.0135 5.5 319
  87.0209 1.9 110
  88.0172 0.6 34
  89.0366 0.8 46
  91.9711 0.5 29
  92.9776 0.8 46
  97.0055 0.7 40
  98.0131 3.4 197
  99.0203 0.6 34
  109.0057 0.7 40
//