ACCESSION: MSBNK-BAFG-CSL23111014794
RECORD_TITLE: Phenothiazine; 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$NAME: Phenothiazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-0ik9-9000000000-1ffaaac93c92165002a3
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  35.9989 0.6 34
  37.0062 2.9 167
  38.0143 2.3 132
  39.0221 4.5 259
  43.9704 0.7 40
  44.9781 2.5 144
  49.0064 4.1 236
  50.0141 17.3 999
  51.0217 11.1 640
  52.0171 0.6 34
  52.0292 0.4 23
  57.9855 0.5 28
  59.9982 1.3 75
  61.006 10.3 594
  62.0138 13.5 779
  63.0216 12.4 716
  64.0166 0.6 34
  64.0254 0.5 28
  65.0371 0.6 34
  67.9698 1.7 98
  68.9782 13.6 785
  73.0056 1.6 92
  74.0137 10.4 600
  75.0097 0.4 23
  75.0209 3.8 219
  76.0288 0.5 28
  77.0364 1.2 69
  80.9779 0.4 23
  81.9848 0.4 23
  83.998 0.8 46
  85.0054 4.6 265
  86.0134 7.1 409
  87.0212 3.1 179
  88.0203 1.2 69
  89.0375 1.8 103
  90.0423 0.6 34
  91.9694 0.8 46
  92.9775 1 57
  97.0055 0.7 40
  98.0129 3 173
  99.0085 0.5 28
  99.021 0.6 34
  109.0047 1.2 69
  110.0134 0.7 40
  113.0365 1 57
  114.0318 0.5 28
  137.0359 0.5 28
//