ACCESSION: MSBNK-Athens_Univ-AU111204
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$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 150.1113
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: splash10-0a4i-0590000000-403ef14fce06289de8e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
140.0482 C10H6N+ 3 140.0495 -9.38
152.061 C12H8+ 2 152.0621 -6.71
153.0687 C12H9+ 2 153.0699 -7.43
154.0718 C5H8N5O+ 2 154.0723 -3.66
163.0536 C13H7+ 2 163.0542 -3.9
165.067 C8H9N2O2+ 3 165.0659 7.15
166.0631 C9H10O3+ 3 166.0624 4.22
166.0734 C8H10N2O2+ 2 166.0737 -1.67
167.0723 C12H9N+ 3 167.073 -3.81
178.0764 C14H10+ 3 178.0777 -7.56
179.0808 C7H9N5O+ 2 179.0802 3.53
180.0796 C13H10N+ 3 180.0808 -6.28
181.0637 C11H7N3+ 3 181.0634 1.29
181.0828 C12[13]CH10N+ 1 181.0847 -10.15
190.0641 C14H8N+ 3 190.0651 -5.3
191.0696 C13[13]CH8N+ 1 191.069 2.87
192.0678 C13H8N2+ 3 192.0682 -1.9
193.0721 C8H9N4O2+ 3 193.072 0.68
193.0867 C11H13O3+ 3 193.0859 4.25
194.0942 C11H14O3+ 3 194.0937 2.44
195.0771 C9H11N2O3+ 4 195.0764 3.64
195.0986 C9H13N3O2+ 2 195.1002 -8.22
196.0734 C11H8N4+ 3 196.0743 -4.86
205.0749 C14H9N2+ 3 205.076 -5.51
207.0907 C14H11N2+ 3 207.0917 -4.53
208.0746 C12H8N4+ 3 208.0743 1.21
208.0937 C13[13]CH11N2+ 1 208.0956 -9.03
209.0789 C9H11N3O3+ 3 209.0795 -2.97
209.1063 C14H13N2+ 3 209.1073 -4.72
210.0904 C12H10N4+ 3 210.09 1.9
211.0932 C9H13N3O3+ 2 211.0951 -9.28
235.0959 C11H13N3O3+ 3 235.0951 3.3
291.1485 C17H17N5+ 3 291.1478 2.07
292.1513 C16[13]CH17N5+ 1 292.1518 -1.38
306.1712 C18H20N5+ 3 306.1713 -0.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
140.0482 752 15
152.061 664 13
153.0687 3084 63
154.0718 504 10
163.0536 860 17
165.067 616 12
166.0631 344 7
166.0734 368 7
167.0723 656 13
178.0764 4344 89
179.0808 1912 39
180.0796 15736 322
181.0637 368 7
181.0828 2084 42
190.0641 11972 245
191.0696 2764 56
192.0678 3876 79
193.0721 392 8
193.0867 732 15
194.0942 2836 58
195.0771 524 10
195.0986 684 14
196.0734 716 14
205.0749 2012 41
207.0907 48736 999
208.0746 5636 115
208.0937 7384 151
209.0789 600 12
209.1063 2340 47
210.0904 3916 80
211.0932 448 9
235.0959 9824 201
291.1485 5796 118
292.1513 1512 30
306.1712 328 6
//
