MassBank Record: MSBNK-BAFG-CSL2311096005
ACCESSION: MSBNK-BAFG-CSL2311096005
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-05di-6900000000-9cc1d6a040dcdfd74390
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
42.0442 5.7 86
43.0522 4.3 65
44.0589 3.2 48
51.0299 2.8 42
54.0408 0.7 10
56.0574 61.9 941
58.071 4.1 62
65.0433 4.6 69
68.9848 10.1 153
69.9912 0.8 12
70.0699 10.6 161
70.9993 1 15
71.0785 65.7 999
74.0196 1.1 16
75.0268 4.5 68
77.043 25.3 384
77.068 0.8 12
78.0507 1 15
79.059 1.3 19
81.991 4.2 63
84.0834 6.1 92
86.1 43.7 664
87.0266 0.7 10
89.0418 5 76
90.0488 1.2 18
91.0572 1.9 28
92.9842 1.2 18
94.9972 1.4 21
96.0055 1.1 16
101.0412 12.8 194
102.0356 1 15
102.0472 1.1 16
103.0562 4.4 66
104.0527 1 15
108.0048 5.3 80
109.0122 3.2 48
113.0407 4.8 72
114.0483 0.9 13
115.0565 6.1 92
116.0519 1.8 27
117.0589 1.1 16
120.0057 0.7 10
121.0119 4.4 66
122.0076 0.8 12
125.041 3 45
126.0492 14.7 223
126.087 0.7 10
127.0565 47 714
128.0521 35.1 533
129.0489 2.2 33
130.0668 5.7 86
132.0052 0.7 10
134.0218 1.8 27
137.0409 1.6 24
138.0483 1.7 25
139.056 13.6 206
140.0517 20 304
145.0124 2.7 41
146.0092 1.8 27
148.0233 0.8 12
150.0466 0.8 12
151.0562 4.7 71
152.0593 12.8 194
153.0602 18.6 282
154.0675 27 410
155.0626 0.7 10
159.0156 2.4 36
163.0585 2.6 39
164.0523 8.8 133
165.0711 8.6 130
166.0677 14.2 215
167.0751 4.7 71
169.0115 2.7 41
170.02 4.8 72
171.0295 12.1 183
172.0235 3.3 50
176.0646 1.4 21
177.0627 2.3 34
178.073 6.3 95
179.0737 2.9 44
180.0828 1.3 19
190.067 3.4 51
191.0763 3.8 57
192.0836 1.9 28
193.0908 1.3 19
195.0304 2.2 33
196.0241 15.3 232
197.0326 21.4 325
198.0402 6 91
203.0759 0.7 10
204.0836 5 76
222.0412 8.1 123
223.0483 13.5 205
224.0611 0.7 10
//