ACCESSION: MSBNK-Eawag-EA258304
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 7500
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-0390000000-fa2f74ef15c1a6b93838
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 1 79.0542 1.69
80.0495 C5H6N+ 1 80.0495 0.18
84.081 C5H10N+ 1 84.0808 2.55
98.06 C5H8NO+ 1 98.06 -0.61
115.0538 C9H7+ 1 115.0542 -3.45
129.0451 C8H5N2+ 1 129.0447 3.14
140.0495 C10H6N+ 1 140.0495 -0.11
153.0699 C12H9+ 1 153.0699 -0.11
163.0545 C13H7+ 1 163.0542 1.86
165.0699 C13H9+ 1 165.0699 0.32
166.0648 C12H8N+ 1 166.0651 -2.08
167.0728 C12H9N+ 1 167.073 -0.9
178.0777 C14H10+ 1 178.0777 -0.18
179.0855 C14H11+ 1 179.0855 0.02
180.0808 C13H10N+ 1 180.0808 0.02
190.0651 C14H8N+ 1 190.0651 -0.03
191.0729 C14H9N+ 1 191.073 -0.32
193.0894 C14H11N+ 1 193.0886 3.98
194.0964 C14H12N+ 1 194.0964 -0.13
196.0759 C13H10NO+ 1 196.0757 1.07
205.0763 C14H9N2+ 1 205.076 1.34
206.0839 C14H10N2+ 1 206.0838 0.44
207.0917 C14H11N2+ 1 207.0917 0.27
208.0755 C14H10NO+ 1 208.0757 -0.67
209.1071 C14H13N2+ 1 209.1073 -1.08
210.0913 C14H12NO+ 1 210.0913 -0.43
235.0977 C14H11N4+ 1 235.0978 -0.35
273.139 C19H17N2+ 1 273.1386 1.23
290.14 C17H16N5+ 2 290.14 -0.18
291.1493 C19H19N2O+ 2 291.1492 0.34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
79.0544 23624.8 1
80.0495 29305.2 2
84.081 55465.9 4
98.06 37399.8 2
115.0538 62221.2 4
129.0451 29498 2
140.0495 129608.1 10
153.0699 418942.6 33
163.0545 45604.5 3
165.0699 61365.6 4
166.0648 26682.2 2
167.0728 106339.9 8
178.0777 764707.5 60
179.0855 223888.5 17
180.0808 2996487.4 237
190.0651 2147733.3 169
191.0729 235592.4 18
193.0894 102493.8 8
194.0964 596100.8 47
196.0759 51425.8 4
205.0763 219518.5 17
206.0839 1408812.8 111
207.0917 12630569.7 999
208.0755 1018099.2 80
209.1071 425426 33
210.0913 542906.9 42
235.0977 2067363.2 163
273.139 24982.6 1
290.14 22323.7 1
291.1493 2052119.8 162
//
