MassBank Record: MSBNK-BAFG-CSL23111014789
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
//