ACCESSION: MSBNK-BAFG-CSL23111014803
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01p9-8900000000-95580ededacd855952e9
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  37.006 0.8 19
  38.0143 0.9 22
  39.0219 3.7 91
  44.9781 2.9 71
  49.0064 1.5 37
  50.0143 8.4 207
  51.0218 16.3 403
  52.0167 0.4 9
  52.0283 0.9 22
  53.037 0.6 14
  57.9857 0.5 12
  59.9988 0.5 12
  61.006 3.1 76
  62.0137 6.1 150
  63.0216 19.5 482
  64.0169 0.8 19
  64.0253 1.1 27
  65.0373 3.5 86
  67.9703 0.5 12
  68.9779 14.9 368
  69.9844 1.7 42
  70.9919 0.5 12
  74.0137 4.6 113
  75.0211 7.6 187
  76.0281 3.1 76
  77.0372 14.9 368
  78.0325 0.6 14
  78.0432 1 24
  81.9857 2.5 61
  85.0052 0.9 22
  86.013 3.1 76
  87.0209 8.3 205
  88.0168 1.8 44
  88.0283 3.3 81
  89.037 18.4 454
  90.0332 0.9 22
  90.042 1.6 39
  91.0524 0.9 22
  92.9777 1.3 32
  94.9928 2.5 61
  98.013 1.9 46
  99.0204 1.2 29
  100.0274 0.9 22
  101.0367 3.4 84
  102.0442 2.7 66
  103.0409 0.5 12
  108.0014 0.9 22
  110.0139 0.6 14
  111.0206 0.8 19
  112.0164 0.5 12
  113.0367 20.9 516
  114.0362 5.5 136
  115.0522 7.2 178
  116.0476 1.5 37
  117.0548 0.8 19
  125.0361 1.1 27
  126.0444 8.3 205
  127.0522 9.2 227
  128.0483 6 148
  129.0421 2.1 51
  137.0362 2.4 59
  138.0437 3.4 84
  139.0522 40.4 999
  140.048 28.3 699
  141.0506 1.2 29
  145.0084 0.8 19
  152.0469 1.1 27
  153.0552 2.6 64
  154.0626 2.1 51
  155.0586 1 24
  164.0474 2.9 71
  165.0533 1.5 37
  166.0627 7.3 180
  167.0709 1.4 34
  169.0101 0.9 22
  170.0156 0.6 14
  171.0227 0.6 14
  196.0197 1 24
  197.0272 0.8 19
//