ACCESSION: MSBNK-Athens_Univ-AU111203
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; CE: 30 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 30 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 150.1113
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: splash10-0a4u-0190000000-34257438319cae238dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0597 C7H8N2O2+ 3 152.058 11.13
153.0683 C12H9+ 2 153.0699 -10.3
167.0727 C12H9N+ 3 167.073 -1.32
178.0761 C14H10+ 3 178.0777 -8.92
179.0833 C9H11N2O2+ 3 179.0815 10.05
180.0798 C13H10N+ 3 180.0808 -5.27
181.0825 C8H11N3O2+ 2 181.0846 -11.57
190.0637 C11H10O3+ 3 190.0624 6.49
191.0686 C9H9N3O2+ 3 191.0689 -1.56
192.0675 C13H8N2+ 3 192.0682 -3.46
192.0767 C9H10N3O2+ 3 192.0768 -0.26
194.0958 C14H12N+ 3 194.0964 -3.12
195.0974 C9H13N3O2+ 2 195.1002 -14.64
205.0754 C14H9N2+ 3 205.076 -3.05
206.0831 C14H10N2+ 3 206.0838 -3.63
207.0909 C14H11N2+ 3 207.0917 -3.67
208.0747 C12H8N4+ 3 208.0743 1.93
208.0938 C13[13]CH11N2+ 1 208.0956 -8.46
209.1055 C11H15NO3+ 3 209.1046 3.97
210.0903 C12H10N4+ 3 210.09 1.48
211.0945 C9H13N3O3+ 3 211.0951 -3.02
235.0967 C14H11N4+ 3 235.0978 -4.79
236.1002 C13[13]CH11N4+ 1 236.1017 -6.39
237.1054 C15H13N2O+ 3 237.1022 13.44
291.1485 C17H17N5+ 3 291.1478 2.18
292.1518 C16[13]CH17N5+ 1 292.1518 0.11
306.1698 C15H22N4O3+ 3 306.1686 3.79
352.1752 C19H22N5O2+ 4 352.1768 -4.67
362.2228 C23H28N3O+ 2 362.2227 0.3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
152.0597 384 7
153.0683 692 14
167.0727 436 9
178.0761 1488 30
179.0833 832 17
180.0798 5760 119
181.0825 836 17
190.0637 5524 114
191.0686 1232 25
192.0675 916 19
192.0767 904 18
194.0958 2888 60
195.0974 576 11
205.0754 784 16
206.0831 2732 56
207.0909 48008 999
208.0747 1096 22
208.0938 7048 146
209.1055 1260 26
210.0903 3152 65
211.0945 504 10
235.0967 35500 738
236.1002 5504 114
237.1054 628 13
291.1485 22752 473
292.1518 5268 109
306.1698 5432 113
352.1752 664 13
362.2228 560 11
//
