ACCESSION: MSBNK-Eawag-EA258311
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2583
CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.2270
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NN=NN3)[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$LINK: KEGG
D00400
CH$LINK: PUBCHEM
CID:60846
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER
54833
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 436.2337
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a59-0950000000-6cd1be141d3f05844a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.3
79.0541 C6H7+ 1 79.0542 -1.73
80.0494 C5H6N+ 1 80.0495 -0.69
84.0808 C5H10N+ 1 84.0808 0.53
105.0449 C6H5N2+ 1 105.0447 1.77
115.0542 C9H7+ 1 115.0542 -0.32
117.057 C8H7N+ 1 117.0573 -2.4
129.0446 C8H5N2+ 1 129.0447 -0.89
129.0696 C10H9+ 1 129.0699 -2.22
140.0495 C10H6N+ 1 140.0495 -0.11
141.07 C11H9+ 1 141.0699 0.8
151.0541 C12H7+ 1 151.0542 -0.84
152.0621 C12H8+ 1 152.0621 0.12
153.0699 C12H9+ 1 153.0699 0.09
154.0648 C11H8N+ 1 154.0651 -1.85
163.0542 C13H7+ 1 163.0542 -0.35
165.0581 C12H7N+ 1 165.0573 4.78
165.0699 C13H9+ 1 165.0699 0.14
166.065 C12H8N+ 1 166.0651 -1
166.0774 C13H10+ 1 166.0777 -1.76
167.0729 C12H9N+ 1 167.073 -0.12
167.0854 C13H11+ 1 167.0855 -0.7
168.0682 C11H8N2+ 1 168.0682 -0.24
177.0575 C13H7N+ 1 177.0573 1.13
178.0655 C13H8N+ 1 178.0651 1.88
178.0778 C14H10+ 1 178.0777 0.38
179.0607 C12H7N2+ 1 179.0604 1.65
179.0728 C13H9N+ 1 179.073 -0.9
179.0855 C14H11+ 1 179.0855 -0.43
180.0808 C13H10N+ 1 180.0808 0.19
181.0648 C13H9O+ 1 181.0648 -0.01
181.0762 C12H9N2+ 1 181.076 0.69
190.0652 C14H8N+ 1 190.0651 0.23
191.073 C14H9N+ 1 191.073 0.21
192.0682 C13H8N2+ 1 192.0682 -0.1
192.0807 C14H10N+ 1 192.0808 -0.6
193.0887 C14H11N+ 1 193.0886 0.31
194.0595 C13H8NO+ 2 194.06 -2.94
194.0964 C14H12N+ 1 194.0964 -0.18
195.0803 C14H11O+ 1 195.0804 -0.52
196.0757 C13H10NO+ 1 196.0757 -0.05
205.0761 C14H9N2+ 1 205.076 0.12
206.0839 C14H10N2+ 1 206.0838 0.34
207.0917 C14H11N2+ 1 207.0917 -0.02
208.0757 C14H10NO+ 1 208.0757 0
209.1071 C14H13N2+ 1 209.1073 -0.84
210.0913 C14H12NO+ 1 210.0913 -0.29
221.1071 C15H13N2+ 1 221.1073 -1.11
235.0864 C15H11N2O+ 1 235.0866 -0.68
235.0983 C14H11N4+ 2 235.0978 2.07
247.0859 C14H9N5+ 2 247.0852 2.85
290.1407 C17H16N5+ 2 290.14 2.3
291.1494 C19H19N2O+ 1 291.1492 0.62
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
77.0386 22535.7 4
79.0541 36943.2 7
80.0494 57823.7 11
84.0808 15833.2 3
105.0449 33070.1 6
115.0542 64339.9 13
117.057 18508.6 3
129.0446 55599.4 11
129.0696 31571.9 6
140.0495 227931.6 47
141.07 40720.8 8
151.0541 31718.3 6
152.0621 100367.6 20
153.0699 1129125.8 233
154.0648 11534.6 2
163.0542 207010.2 42
165.0581 14782.3 3
165.0699 263142.7 54
166.065 115748.3 23
166.0774 37585.3 7
167.0729 151702.9 31
167.0854 27530.6 5
168.0682 25625.5 5
177.0575 21347.1 4
178.0655 202026.9 41
178.0778 1389324.6 286
179.0607 56560.1 11
179.0728 254418.7 52
179.0855 116109.3 23
180.0808 4394200 907
181.0648 113313.6 23
181.0762 54184.3 11
190.0652 2766882.3 571
191.073 508865.8 105
192.0682 1092582.7 225
192.0807 320751.2 66
193.0887 168476.4 34
194.0595 27041.2 5
194.0964 206185.1 42
195.0803 73324.3 15
196.0757 135809.8 28
205.0761 743613.6 153
206.0839 2278536.3 470
207.0917 4837701.5 999
208.0757 906219.6 187
209.1071 196109.2 40
210.0913 251879 52
221.1071 23313.1 4
235.0864 174702.4 36
235.0983 54566.8 11
247.0859 25809.2 5
290.1407 22946 4
291.1494 120491.8 24
//
