ACCESSION: MSBNK-Eawag-EA258309
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0a4u-0091000000-0aaf7a6567cb3745cb23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0807 C5H10N+ 1 84.0808 -0.43
98.0599 C5H8NO+ 1 98.06 -1.43
153.0701 C12H9+ 1 153.0699 1.39
178.065 C13H8N+ 1 178.0651 -0.87
178.0778 C14H10+ 1 178.0777 0.33
179.0854 C14H11+ 1 179.0855 -0.54
180.0809 C13H10N+ 1 180.0808 0.52
190.0652 C14H8N+ 1 190.0651 0.34
191.0727 C14H9N+ 1 191.073 -1.1
192.0687 C13H8N2+ 1 192.0682 2.6
192.0808 C14H10N+ 1 192.0808 -0.08
194.0965 C14H12N+ 1 194.0964 0.49
206.0839 C14H10N2+ 1 206.0838 0.44
207.0917 C14H11N2+ 1 207.0917 0.36
208.0757 C14H10NO+ 1 208.0757 0.29
209.1071 C14H13N2+ 1 209.1073 -0.98
210.0912 C14H12NO+ 1 210.0913 -0.76
235.0977 C14H11N4+ 1 235.0978 -0.39
263.1544 C18H19N2+ 1 263.1543 0.63
273.1389 C19H17N2+ 1 273.1386 0.97
278.1643 C18H20N3+ 1 278.1652 -3.03
291.1493 C19H19N2O+ 2 291.1492 0.34
293.166 C19H21N2O+ 1 293.1648 4.09
306.1714 C18H20N5+ 2 306.1713 0.35
352.1771 C19H22N5O2+ 2 352.1768 0.76
362.2224 C23H28N3O+ 1 362.2227 -0.85
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
84.0807 23667.4 2
98.0599 15646.7 1
153.0701 35041.8 4
178.065 11657.7 1
178.0778 93831.6 11
179.0854 50034.5 6
180.0809 485297 60
190.0652 450818.4 55
191.0727 54216.4 6
192.0687 31048.3 3
192.0808 96277.5 11
194.0965 231697.3 28
206.0839 188342 23
207.0917 8058857.2 999
208.0757 16746 2
209.1071 91520.4 11
210.0912 132831.4 16
235.0977 7953246.5 985
263.1544 16691.4 2
273.1389 17003.1 2
278.1643 22963.7 2
291.1493 7147369.9 886
293.166 20696.2 2
306.1714 2244396.2 278
352.1771 300632.9 37
362.2224 326843.7 40
//
