ACCESSION: MSBNK-Athens_Univ-AU111207
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 436.2362
MS$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: splash10-052r-0022900000-0251a78d30502523f9e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
207.0922 C14H11N2+ 3 207.0917 2.75
235.0982 C14H11N4+ 3 235.0978 1.65
236.101 C13[13]CH11N4+ 1 236.1017 -3.1
291.1501 C19H19N2O+ 3 291.1492 3.29
292.1537 C18[13]CH19N2O+ 1 292.1531 2.02
306.1723 C20H22N2O+ 3 306.1727 -1.29
307.1752 C15H23N4O3+ 5 307.1765 -4.08
308.181 C14[13]CH23N4O3+ 1 308.1804 2.17
352.1777 C21H24N2O3+ 3 352.1781 -1.24
353.1813 C20[13]CH24N2O3+ 1 353.182 -1.99
362.2236 C23H28N3O+ 3 362.2227 2.51
363.2259 C18H29N5O3+ 4 363.2265 -1.64
364.23 C17[13]CH29N5O3+ 1 364.2304 -0.99
408.2301 C24H30N3O3+ 2 408.2282 4.72
409.233 C23H29N4O3+ 1 409.2234 23.3
410.2354 C22[13]CH29N4O3+ 1 410.2273 19.66
418.2253 C24H28N5O2+ 1 418.2238 3.69
419.2286 C24H29N5O2+ 1 419.2316 -7.05
420.231 C23[13]CH29N5O2+ 1 420.2355 -10.66
436.2366 C24H30N5O3+ 1 436.2343 5.2
437.2392 C23[13]CH30N5O3+ 1 437.2382 2.19
438.242 C22[13]C2H30N5O3+ 1 438.2416 1.02
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
207.0922 7480 30
235.0982 85272 347
236.101 12520 51
291.1501 59788 243
292.1537 12316 50
306.1723 66288 270
307.1752 13960 56
308.181 1348 5
352.1777 41064 167
353.1813 9044 36
362.2236 38860 158
363.2259 10248 41
364.23 1556 6
408.2301 118708 483
409.233 31396 127
410.2354 4024 16
418.2253 109756 447
419.2286 28388 115
420.231 3608 14
436.2366 245052 999
437.2392 65756 268
438.242 9008 36
//
