MassBank Record: MSBNK-BAFG-CSL2311108069
ACCESSION: MSBNK-BAFG-CSL2311108069
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0pec-0920000000-84c3fc4df9328482d4f8
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
57.0748 1.3 11
77.0409 7.1 63
80.0509 1.8 16
115.0536 3.5 31
127.0546 3.4 30
128.0606 1.8 16
129.0446 1.6 14
129.0702 1.2 10
139.0539 2.2 19
140.05 11.2 100
141.0697 1.2 10
151.0546 14.9 133
152.0621 52.8 473
153.0703 61.2 549
154.067 2.5 22
163.0543 18.9 169
164.061 7.4 66
165.0693 29.2 262
166.0663 8.7 78
167.0725 9.1 81
168.0683 3.1 27
176.061 3.2 28
177.0624 9.3 83
178.0763 76.5 686
179.0732 32.1 288
180.0811 111.3 999
181.0693 5.9 52
189.0571 4.2 37
190.0653 104.2 935
191.0724 20.3 182
192.0685 57.5 516
193.088 8.5 76
194.0953 3 26
195.0791 1.6 14
205.0763 78.9 708
206.0836 62.3 559
207.0914 33.2 297
208.0749 8.7 78
209.1049 1.5 13
//