ACCESSION: MSBNK-BAFG-CSL23111014793
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ik9-9000000000-017a40fe4294ac06215b
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  35.9986 0.5 29
  37.0061 3.3 196
  38.0142 2.1 124
  39.0222 4.3 255
  44.9782 3.6 214
  49.0061 3.4 202
  50.0141 16.8 999
  51.0218 15.4 915
  52.0163 0.7 41
  52.0285 0.7 41
  57.9863 0.5 29
  59.998 0.8 47
  61.006 9 535
  62.0138 13 773
  63.0215 16.5 981
  64.0172 0.8 47
  64.0262 0.6 35
  65.0368 1.1 65
  67.9705 1.9 112
  68.978 16.3 969
  69.9837 0.7 41
  73.0056 1.2 71
  74.0136 11.5 683
  75.0214 5.3 315
  76.0155 0.7 41
  76.0285 1.1 65
  77.0367 2.5 148
  80.9771 0.8 47
  81.9861 1 59
  83.9963 0.6 35
  85.005 3.2 190
  86.0129 7.2 428
  87.0208 5.3 315
  88.0167 0.8 47
  88.0291 0.9 53
  89.0367 4.2 249
  91.9694 0.5 29
  92.9779 1.4 83
  94.9929 0.6 35
  97.0056 0.6 35
  98.0132 3.1 184
  99.0196 0.5 29
  101.0369 0.5 29
  102.0441 0.5 29
  109.0045 0.6 35
  110.012 1.2 71
  111.0204 0.9 53
  113.0371 2.7 160
  114.033 0.7 41
  115.0519 0.4 23
  126.0441 1.1 65
  127.0462 0.6 35
  137.037 0.8 47
  138.0425 1 59
  139.0512 1.5 89
  140.0479 0.9 53
  164.0486 0.5 29
//