ACCESSION: MSBNK-Eawag-EA258310
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-0a4i-0490000000-4b8d8ce6d0a486599b71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.82
84.0809 C5H10N+ 1 84.0808 1.24
98.06 C5H8NO+ 1 98.06 0
115.0541 C9H7+ 1 115.0542 -1.54
129.045 C8H5N2+ 1 129.0447 1.98
140.0495 C10H6N+ 1 140.0495 -0.11
153.0699 C12H9+ 1 153.0699 0.22
163.054 C13H7+ 1 163.0542 -1.33
165.0701 C13H9+ 1 165.0699 1.17
166.0652 C12H8N+ 1 166.0651 0.75
167.073 C12H9N+ 1 167.073 0.06
167.0854 C13H11+ 1 167.0855 -1.06
178.065 C13H8N+ 1 178.0651 -0.65
178.0778 C14H10+ 1 178.0777 0.5
179.0727 C13H9N+ 1 179.073 -1.18
179.0855 C14H11+ 1 179.0855 0.07
180.0808 C13H10N+ 1 180.0808 0.3
181.065 C13H9O+ 1 181.0648 1.04
181.0761 C12H9N2+ 1 181.076 0.14
190.0652 C14H8N+ 1 190.0651 0.29
191.0731 C14H9N+ 1 191.073 0.68
192.0682 C13H8N2+ 1 192.0682 0.16
192.0807 C14H10N+ 1 192.0808 -0.45
193.0884 C14H11N+ 1 193.0886 -0.78
194.0964 C14H12N+ 1 194.0964 -0.03
195.0805 C14H11O+ 1 195.0804 0.3
196.076 C13H10NO+ 1 196.0757 1.48
205.0762 C14H9N2+ 1 205.076 0.95
206.0839 C14H10N2+ 1 206.0838 0.49
207.0917 C14H11N2+ 1 207.0917 0.12
208.0756 C14H10NO+ 1 208.0757 -0.39
209.1072 C14H13N2+ 1 209.1073 -0.64
210.0912 C14H12NO+ 1 210.0913 -0.53
221.1074 C15H13N2+ 1 221.1073 0.52
235.0977 C14H11N4+ 1 235.0978 -0.61
263.1543 C18H19N2+ 1 263.1543 -0.06
273.1382 C19H17N2+ 1 273.1386 -1.48
290.1406 C17H16N5+ 2 290.14 2.03
291.1492 C19H19N2O+ 2 291.1492 0
306.1712 C18H20N5+ 2 306.1713 -0.37
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
79.0542 24609 2
80.0494 23158.1 2
84.0809 35367.6 3
98.06 35744.9 3
115.0541 34426.9 3
129.045 29600.4 2
140.0495 109877.6 9
153.0699 336564.7 29
163.054 54622.8 4
165.0701 62800.8 5
166.0652 40188.5 3
167.073 88206.2 7
167.0854 18071.8 1
178.065 83085.5 7
178.0778 679736 60
179.0727 34155.6 3
179.0855 176642.3 15
180.0808 2643799 235
181.065 22200 1
181.0761 19755.9 1
190.0652 1910004 170
191.0731 221285.3 19
192.0682 412789.8 36
192.0807 456873.7 40
193.0884 77161.1 6
194.0964 509726.8 45
195.0805 62963.3 5
196.076 41073.6 3
205.0762 154175.9 13
206.0839 1258885.4 112
207.0917 11214352 999
208.0756 788437.1 70
209.1072 374739.5 33
210.0912 524526.9 46
221.1074 14691.4 1
235.0977 1837225.3 163
263.1543 23378.7 2
273.1382 18249.4 1
290.1406 40031.1 3
291.1492 1814770.6 161
306.1712 68798 6
//
