MassBank Record: MSBNK-BAFG-CSL2311108072
ACCESSION: MSBNK-BAFG-CSL2311108072
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 140 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$NAME: Valsartan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.227
CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
CH$LINK: CAS
137862-53-4
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 11.443 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
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: splash10-0udi-0900000000-db9c99662e1655cdd54d
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
65.0429 1 15
74.0204 2.3 35
75.0273 2.9 44
76.0345 0.8 12
77.0418 13.2 201
78.0482 1.3 19
86.0151 1 15
87.0247 3.4 51
88.0323 1 15
89.0403 6 91
98.0156 1 15
99.023 2.5 38
101.0391 3.3 50
102.0342 1.2 18
102.0471 3.7 56
111.0224 0.9 13
113.0387 8.8 134
114.0338 1.6 24
114.0451 2.6 39
115.0535 7.6 116
125.0379 5.6 85
126.0465 12 183
127.054 13.8 210
128.0617 5.2 79
137.0378 6.6 100
138.0456 4.7 71
139.0537 10.1 154
140.0492 11.8 180
141.0573 0.7 10
149.0375 2.5 38
150.0465 28.3 432
151.0542 65.4 999
152.062 63.8 974
153.0572 3.1 47
161.0382 2.8 42
162.0452 5.8 88
163.0542 30.8 470
164.0513 25.3 386
165.0514 2.4 36
165.0694 8.2 125
166.0629 1.2 18
175.0419 0.7 10
175.0544 1.4 21
176.061 25.5 389
177.0571 15.7 239
178.0656 14.6 223
179.0692 2.3 35
187.0423 0.7 10
188.0493 10.8 164
189.0569 3.1 47
190.0647 15.2 232
191.0584 1.5 22
203.0592 1.3 19
204.0685 0.8 12
205.0756 7.3 111
//