ACCESSION: MSBNK-Athens_Univ-AU111209
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.967 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 436.2366
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4r-0190000000-c8b45c99932843c0ae38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
153.0699 C12H9+ 1 153.0699 0.31
178.0778 C14H10+ 2 178.0777 0.62
179.0848 C14H11+ 2 179.0855 -4.27
180.0812 C13H10N+ 3 180.0808 2.51
181.0843 C12[13]CH10N+ 1 181.0847 -2.14
190.0653 C14H8N+ 3 190.0651 0.95
191.0709 C13[13]CH8N+ 1 191.069 10.04
192.0701 C13H8N2+ 2 192.0682 9.96
194.0968 C14H12N+ 3 194.0964 2.12
195.0991 C13[13]CH12N+ 1 195.1003 -6.4
205.0758 C14H9N2+ 3 205.076 -1.03
206.0841 C14H10N2+ 3 206.0838 1.19
207.0925 C14H11N2+ 3 207.0917 3.99
208.0757 C14H10NO+ 3 208.0757 -0.06
208.0957 C13[13]CH11N2+ 1 208.0956 0.49
210.0918 C14H12NO+ 3 210.0913 2.41
211.0942 C13[13]CH12NO+ 1 211.0952 -4.72
235.0987 C16H13NO+ 3 235.0992 -1.96
236.1018 C11H14N3O3+ 3 236.103 -4.9
237.1037 C10[13]CH14N3O3+ 1 237.1069 -13.35
291.1507 C19H19N2O+ 4 291.1492 5.02
292.1535 C14H20N4O3+ 3 292.153 1.87
293.1567 C13[13]CH20N4O3+ 1 293.1569 -0.6
306.1726 C20H22N2O+ 3 306.1727 -0.14
307.1756 C19[13]CH22N2O+ 1 307.1766 -3
352.1784 C21H24N2O3+ 3 352.1781 0.71
362.2252 C23H28N3O+ 4 362.2227 6.84
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
153.0699 5736 12
178.0778 11972 26
179.0848 5880 12
180.0812 45264 98
181.0843 5280 11
190.0653 31156 67
191.0709 6836 14
192.0701 7224 15
194.0968 17484 38
195.0991 3092 6
205.0758 3300 7
206.0841 20428 44
207.0925 458156 999
208.0757 9644 21
208.0957 54416 118
210.0918 18012 39
211.0942 2856 6
235.0987 263140 573
236.1018 40132 87
237.1037 2296 5
291.1507 189484 413
292.1535 38404 83
293.1567 4396 9
306.1726 39652 86
307.1756 6736 14
352.1784 4792 10
362.2252 3288 7
//