MassBank Record: MSBNK-BAFG-CSL23111014800
ACCESSION: MSBNK-BAFG-CSL23111014800
RECORD_TITLE: Phenothiazine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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-df7e86b6c3f40c024695
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
35.9987 1.2 75
37.0067 5 314
38.014 2.8 175
39.0219 2.5 157
43.97 1.1 69
44.9783 2.1 131
49.0062 5 314
50.0142 15.9 999
51.0221 4.5 282
52.017 0.6 37
59.9981 1.9 119
61.0063 12.5 785
62.0137 10.5 659
63.0215 4.9 307
67.97 2.1 131
68.9778 8.4 527
73.006 2.8 175
74.0136 8.2 515
75.0086 0.4 25
75.0206 1.4 87
81.9846 0.5 31
83.9986 1.2 75
85.006 5.9 370
86.0129 3.4 213
87.0209 0.7 43
92.9778 0.8 50
97.0053 0.9 56
98.0126 1.5 94
99.0098 0.5 31
109.0045 0.7 43
110.0133 0.6 37
//