MassBank Record: MSBNK-BAFG-CSL2311095995
ACCESSION: MSBNK-BAFG-CSL2311095995
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: Promethazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H20N2S
CH$EXACT_MASS: 284.1347
CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
CH$LINK: CAS
60-87-7
CH$LINK: INCHIKEY
PWWVAXIEGOYWEE-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 7.995 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
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: splash10-056r-7900000000-26213c418c01ca59be0c
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
41.0361 1.4 24
42.0448 6.1 104
43.0548 0.7 12
44.0569 2.3 39
51.0314 3.9 67
56.0578 58.1 999
58.0719 3 51
65.0432 5.1 87
68.9847 12.8 220
69.0226 0.6 10
69.993 0.9 15
70.0705 9.5 163
70.9987 0.7 12
71.0787 46.4 797
74.02 1.8 30
75.0281 7.6 130
76.0344 0.8 13
77.0433 26.1 448
79.0596 0.9 15
81.99 5 85
84.0848 4.3 73
86.0176 0.6 10
86.1009 23 395
87.0294 1.9 32
88.0349 1.6 27
89.0424 7.9 135
90.0495 1.2 20
91.0579 1.3 22
92.9825 1.4 24
92.9931 0.6 10
94.9986 1.9 32
98.0174 0.6 10
99.0247 1.3 22
100.0322 0.7 12
101.041 14.9 256
102.036 1.3 22
102.0491 2.2 37
103.0572 2.1 36
104.0503 0.7 12
108.0044 5 85
109.0145 2.2 37
113.0413 7 120
114.0357 1.2 20
114.0489 1.1 18
115.0566 5.1 87
116.0529 1.7 29
120.0065 0.7 12
121.0137 2.7 46
125.0416 3.5 60
126.0491 18.2 312
127.057 30.2 519
127.0896 0.9 15
128.0525 19.7 338
129.0468 1.5 25
130.0683 3.4 58
134.0185 0.9 15
137.0426 2.4 41
138.0483 1.7 29
139.0566 13.2 226
140.0534 18 309
145.0145 1.8 30
146.009 0.9 15
150.0497 2.5 42
151.0567 6.6 113
152.06 11.3 194
153.0612 12.5 214
153.0858 0.6 10
154.0683 8.4 144
159.0176 2.1 36
163.0588 3.6 61
164.0538 9.5 163
165.0718 6.2 106
166.068 6.8 116
167.0746 2.4 41
169.0141 3.6 61
170.0217 2.7 46
171.0288 5.1 87
172.026 1 17
176.0669 1.9 32
177.0604 2.8 48
178.0724 4.4 75
179.0765 2.4 41
180.084 1.1 18
189.0675 0.6 10
190.0683 3.7 63
191.0767 2.6 44
195.0281 1.9 32
196.0256 12.2 209
197.0331 9.5 163
198.0405 0.9 15
203.0774 1 17
204.0862 2.2 37
222.0418 5.7 98
223.0498 5.1 87
//