ACCESSION: MSBNK-Athens_Univ-AU111206
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112
CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.2270398
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[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$LINK: CHEBI
9927
CH$LINK: KEGG
D00400
CH$LINK: PUBCHEM
CID:60846
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER
54833
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1112
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-052u-0093000000-ee050d1727838e542ce7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
178.0777 C14H10+ 2 178.0777 0.01
180.0804 C13H10N+ 3 180.0808 -2.23
190.0634 C11H10O3+ 3 190.0624 5.02
191.0701 C11H11O3+ 3 191.0703 -1.12
194.0954 C14H12N+ 3 194.0964 -5.51
206.0835 C14H10N2+ 3 206.0838 -1.91
207.0904 C14H11N2+ 3 207.0917 -6.15
208.0928 C13[13]CH11N2+ 1 208.0956 -13.23
210.0897 C12H10N4+ 3 210.09 -1.43
235.0966 C14H11N4+ 3 235.0978 -5.34
236.0991 C13[13]CH11N4+ 1 236.1017 -11.25
237.1057 C15H13N2O+ 3 237.1022 14.71
291.1492 C19H19N2O+ 3 291.1492 -0.08
292.1522 C14H20N4O3+ 4 292.153 -2.54
293.1584 C13[13]CH20N4O3+ 1 293.1569 5.1
306.1703 C18H20N5+ 3 306.1713 -3.41
307.1723 C17[13]CH20N5+ 1 307.1752 -9.51
352.1762 C19H22N5O2+ 4 352.1768 -1.67
353.1795 C18[13]CH22N5O2+ 1 353.1807 -3.52
354.1789 C20H24N3O3+ 4 354.1812 -6.55
362.2224 C23H28N3O+ 2 362.2227 -0.87
363.2247 C22[13]CH28N3O+ 1 363.2266 -5.11
390.2285 C23H28N5O+ 1 390.2288 -0.96
408.2276 C24H30N3O3+ 1 408.2282 -1.36
409.2325 C23H29N4O3+ 1 409.2234 22.1
418.2229 C24H28N5O2+ 1 418.2238 -2.13
419.2279 C24H29N5O2+ 1 419.2316 -8.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
178.0777 348 9
180.0804 1488 39
190.0634 868 23
191.0701 304 8
194.0954 440 11
206.0835 456 12
207.0904 15768 421
208.0928 2336 62
210.0897 576 15
235.0966 37372 999
236.0991 6188 165
237.1057 504 13
291.1492 34040 909
292.1522 8060 215
293.1584 1152 30
306.1703 16876 451
307.1723 3336 89
352.1762 9040 241
353.1795 2464 65
354.1789 352 9
362.2224 6092 162
363.2247 1648 44
390.2285 360 9
408.2276 912 24
409.2325 380 10
418.2229 2756 73
419.2279 796 21
//
