ACCESSION: MSBNK-BAFG-CSL23111014795
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0imr-9300000000-1259db8c7fdbf634efa8
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  37.0061 1.6 71
  38.0141 1.2 53
  39.0223 4.2 188
  44.9784 3.6 161
  49.0059 2.2 98
  50.0141 12.3 551
  51.0217 18.2 815
  52.017 0.8 35
  52.0287 1 44
  53.0374 0.6 26
  57.9864 0.6 26
  59.9975 0.6 26
  61.006 4.5 201
  62.0135 9.2 412
  63.0217 22.3 999
  64.0174 1.1 49
  64.0255 0.9 40
  65.0371 4.1 183
  67.97 1 44
  68.9779 17.6 788
  69.9854 1.5 67
  70.9926 0.5 22
  73.006 0.6 26
  74.0135 7.2 322
  75.0212 9.3 416
  76.016 0.4 17
  76.0293 2.7 120
  77.037 10.5 470
  78.0333 0.4 17
  78.0433 0.7 31
  80.977 0.6 26
  81.9853 1.9 85
  83.9971 0.5 22
  85.0051 1.7 76
  86.0136 5.6 250
  87.0209 8.5 380
  88.0168 1.7 76
  88.0285 2.4 107
  89.0372 14.8 663
  90.0321 0.8 35
  90.0434 0.7 31
  92.9781 1.4 62
  94.9929 1.3 58
  98.0129 2.7 120
  99.0091 0.4 17
  99.0205 1.4 62
  100.0275 0.8 35
  101.036 2.1 94
  102.0322 0.8 35
  102.0447 1.8 80
  108.0009 1.3 58
  110.0122 0.8 35
  111.0195 0.9 40
  112.0273 0.5 22
  113.0368 14.4 645
  114.0319 3 134
  115.0519 3.8 170
  116.0484 0.8 35
  125.036 0.7 31
  126.0446 5.5 246
  127.0391 0.6 26
  127.0519 1.9 85
  128.0474 2.4 107
  129.0426 1.2 53
  137.0364 2.6 116
  138.0319 0.5 22
  138.0435 1.6 71
  139.052 12.6 564
  140.0475 9.5 425
  145.007 0.5 22
  152.0471 0.8 35
  153.0548 0.8 35
  154.0636 0.4 17
  155.0571 0.9 40
  164.0468 2.8 125
  165.0543 0.9 40
  166.0632 1.2 53
  169.0083 0.5 22
  171.0254 0.5 22
  196.0188 0.7 31
//