ACCESSION: MSBNK-BAFG-CSL23111014801
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014u-1900000000-110ce5f52c3776c2f00c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.0215 1.6 12
  44.9783 2.9 22
  50.0141 3.6 27
  51.0222 10.7 81
  62.0143 1.7 12
  63.0217 5.7 43
  65.0372 4.3 32
  68.9779 9.2 70
  69.9853 5.3 40
  75.0211 3 22
  77.0373 17.2 131
  78.0336 2.2 16
  81.9856 2.2 16
  87.0211 2.5 19
  88.0286 2.8 21
  89.0368 15.6 118
  90.0434 2.9 22
  94.9936 6.2 47
  96.0011 2.9 22
  101.0363 3.8 28
  102.0441 4.1 31
  103.0522 1.5 11
  108.0007 2.5 19
  109.0079 1.6 12
  113.037 19.8 150
  114.0433 7.4 56
  115.0526 20 152
  116.0485 5.9 44
  117.0544 2.8 21
  126.0443 6.5 49
  127.0524 32.4 246
  128.0489 32.6 248
  129.0431 1.8 13
  129.0524 2.7 20
  130.0625 2.7 20
  137.0374 2 15
  138.0437 4 30
  139.0529 131.1 999
  140.049 114.5 872
  141.0516 6.8 51
  152.0481 1.5 11
  153.0555 5.6 42
  154.0634 39.1 297
  155.0585 5 38
  164.047 7.2 54
  165.0558 4.2 32
  166.0639 126.3 962
  167.0714 80.8 615
  170.0162 1.6 12
  171.0244 7.2 54
  196.0189 3 22
  197.0272 12.7 96
  198.0353 7.7 58
//