MassBank Record: MSBNK-BAFG-CSL23111014793
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
//