ACCESSION: MSBNK-BAFG-CSL23111014789
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ik9-9100000000-07234358b459679be7c2
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  37.0066 2.5 120
  38.014 1.8 86
  39.022 5.6 270
  44.9783 3.2 154
  49.0063 3.2 154
  50.0141 14.6 704
  51.0219 18.5 892
  52.0168 0.4 19
  52.0277 1.2 57
  53.0378 0.5 24
  57.9857 0.7 33
  59.9979 0.8 38
  61.0061 7.8 376
  62.0136 12.8 617
  63.0217 20.7 999
  64.0174 0.8 38
  64.0251 0.7 33
  65.0368 2.1 101
  67.97 1.2 57
  68.978 19.3 931
  69.9845 1.1 53
  73.0057 1.3 62
  74.0138 10.1 487
  75.0213 8.2 395
  76.0168 0.7 33
  76.0285 2.1 101
  77.037 4.2 202
  78.0447 0.6 28
  80.9773 0.5 24
  81.9854 1.8 86
  85.0057 2.5 120
  86.0134 6.3 304
  87.0212 7.6 366
  88.0171 1.8 86
  88.0283 1.5 72
  89.0369 8.8 424
  90.0319 0.5 24
  92.9771 1.5 72
  94.9934 0.7 33
  97.006 0.4 19
  98.0133 2.7 130
  99.021 1 48
  100.0282 0.7 33
  101.0367 1 48
  102.0441 1.1 53
  108.0015 0.4 19
  109.0061 0.5 24
  110.0119 1.1 53
  111.0199 0.8 38
  112.0159 0.4 19
  113.0367 7.5 361
  114.0337 1.6 77
  115.0514 1.7 82
  125.0377 0.4 19
  126.0437 2.4 115
  127.04 0.4 19
  127.0525 1 48
  128.0458 0.4 19
  137.0372 1.8 86
  138.0339 0.4 19
  138.0443 0.7 33
  139.0524 4.4 212
  140.047 2.6 125
  164.0473 1 48
//