ACCESSION: MSBNK-Athens_Univ-AU111208
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 1.930 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$FOCUSED_ION: BASE_PEAK 436.2369
MS$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: splash10-052u-0092000000-949fd5e2b7dcf6060114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
178.0779 C14H10+ 2 178.0777 0.99
180.0812 C13H10N+ 3 180.0808 2.29
190.0653 C14H8N+ 3 190.0651 1.06
194.0972 C14H12N+ 3 194.0964 3.74
206.0841 C14H10N2+ 3 206.0838 1.12
207.0921 C14H11N2+ 3 207.0917 2.21
208.0955 C13[13]CH11N2+ 1 208.0956 -0.35
210.0924 C14H12NO+ 3 210.0913 5.11
235.0987 C16H13NO+ 3 235.0992 -1.86
236.1017 C11H14N3O3+ 3 236.103 -5.42
237.1035 C10[13]CH14N3O3+ 1 237.1069 -14.17
291.1506 C19H19N2O+ 4 291.1492 4.86
292.1534 C14H20N4O3+ 3 292.153 1.36
293.1576 C13[13]CH20N4O3+ 1 293.1569 2.41
306.1728 C20H22N2O+ 3 306.1727 0.45
307.1756 C15H23N4O3+ 4 307.1765 -2.72
308.1781 C14[13]CH23N4O3+ 1 308.1804 -7.34
352.1781 C21H24N2O3+ 3 352.1781 -0.05
353.1809 C20[13]CH24N2O3+ 1 353.182 -3.38
362.2239 C23H28N3O+ 3 362.2227 3.48
363.2273 C22[13]CH28N3O+ 1 363.2266 2.02
408.2308 C24H30N3O3+ 2 408.2282 6.51
409.233 C23[13]CH30N3O3+ 1 409.2321 2.34
418.2254 C24H28N5O2+ 1 418.2238 4.05
419.2282 C23[13]CH28N5O2+ 1 419.2277 1.25
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
178.0779 2856 5
180.0812 9596 17
190.0653 6880 12
194.0972 4892 9
206.0841 3896 7
207.0921 171200 317
208.0955 24644 45
210.0924 2860 5
235.0987 538184 999
236.1017 69688 129
237.1035 4632 8
291.1506 471084 874
292.1534 78072 144
293.1576 7648 14
306.1728 201132 373
307.1756 39124 72
308.1781 2904 5
352.1781 93476 173
353.1809 21552 40
362.2239 63300 117
363.2273 15752 29
408.2308 9892 18
409.233 2908 5
418.2254 31484 58
419.2282 7992 14
//
