ACCESSION: MSBNK-Eawag-EQ279503
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2795
CH$NAME: Valsartan acid
CH$NAME: 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N4O2
CH$EXACT_MASS: 266.08038
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3
CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
CH$LINK: CAS
164265-78-5
CH$LINK: PUBCHEM
CID:19388302
CH$LINK: INCHIKEY
USAWIVMZUYOXCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14220337
CH$LINK: COMPTOX
DTXSID20881090
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.0873
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0877
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0190000000-5e478a61260c008b362f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0541 C11H7+ 1 139.0542 -0.84
151.0538 C12H7+ 1 151.0542 -3.02
165.0698 C13H9+ 1 165.0699 -0.71
166.0651 C12H8N+ 1 166.0651 -0.28
169.0649 C12H9O+ 1 169.0648 0.47
170.0596 C11H8NO+ 1 170.06 -2.88
177.0568 C13H7N+ 1 177.0573 -2.66
178.065 C13H8N+ 1 178.0651 -0.59
179.0599 C12H7N2+ 1 179.0604 -2.37
180.0807 C13H10N+ 1 180.0808 -0.53
181.0523 C12H7NO+ 1 181.0522 0.3
184.0756 C12H10NO+ 1 184.0757 -0.38
192.0681 C13H8N2+ 1 192.0682 -0.68
193.076 C13H9N2+ 1 193.076 -0.18
194.0716 C12H8N3+ 1 194.0713 1.89
196.0756 C13H10NO+ 1 196.0757 -0.26
206.06 C14H8NO+ 1 206.06 -0.34
221.0708 C14H9N2O+ 1 221.0709 -0.72
224.0703 C14H10NO2+ 2 224.0706 -1.23
240.0651 C12H8N4O2+ 1 240.0642 3.72
249.0768 C14H9N4O+ 1 249.0771 -1.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
139.0541 726190.6 1
151.0538 1241847.8 3
165.0698 446786.8 1
166.0651 12046811 29
169.0649 952872.8 2
170.0596 406981.1 1
177.0568 1376260 3
178.065 19013982 46
179.0599 575133.4 1
180.0807 6990510 17
181.0523 640307.5 1
184.0756 2944102.5 7
192.0681 6630847 16
193.076 14490487 35
194.0716 543922.9 1
196.0756 12734158 31
206.06 404636032 999
221.0708 7861695.5 19
224.0703 804095.1 1
240.0651 1217077.9 3
249.0768 1437511 3
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