ACCESSION: MSBNK-Eawag-EA258306
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0pec-0920000000-5c29e64b37c8cde1c7ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 2.12
80.0494 C5H6N+ 1 80.0495 -0.69
105.0448 C6H5N2+ 1 105.0447 0.34
115.0543 C9H7+ 1 115.0542 0.46
116.0494 C8H6N+ 1 116.0495 -0.48
117.0568 C8H7N+ 1 117.0573 -3.94
129.0448 C8H5N2+ 1 129.0447 0.66
129.0696 C10H9+ 1 129.0699 -2.07
139.0538 C11H7+ 1 139.0542 -3.14
140.0496 C10H6N+ 1 140.0495 1.17
141.0568 C10H7N+ 1 141.0573 -3.27
141.0696 C11H9+ 1 141.0699 -1.96
151.0541 C12H7+ 1 151.0542 -0.51
152.0621 C12H8+ 1 152.0621 0.58
153.0699 C12H9+ 1 153.0699 0.09
154.0651 C11H8N+ 1 154.0651 0.09
155.0604 C10H7N2+ 1 155.0604 0.1
163.0544 C13H7+ 1 163.0542 1.06
164.0624 C13H8+ 1 164.0621 2.06
165.0699 C13H9+ 1 165.0699 0.02
166.065 C12H8N+ 1 166.0651 -0.64
167.0729 C12H9N+ 1 167.073 -0.54
168.068 C11H8N2+ 1 168.0682 -1.25
169.0646 C12H9O+ 1 169.0648 -1.37
176.0617 C14H8+ 1 176.0621 -1.94
177.0574 C13H7N+ 1 177.0573 0.34
177.0701 C14H9+ 1 177.0699 1.49
178.0778 C14H10+ 1 178.0777 0.38
179.073 C13H9N+ 1 179.073 0.33
180.0808 C13H10N+ 1 180.0808 0.3
183.067 C12H9NO+ 2 183.0679 -4.67
189.0581 C14H7N+ 1 189.0573 3.96
190.0652 C14H8N+ 1 190.0651 0.23
191.073 C14H9N+ 1 191.073 0.31
192.0685 C13H8N2+ 1 192.0682 1.56
193.0886 C14H11N+ 1 193.0886 0
194.0609 C13H8NO+ 1 194.06 4.48
194.0967 C14H12N+ 1 194.0964 1.31
195.0801 C14H11O+ 1 195.0804 -1.6
196.0755 C13H10NO+ 1 196.0757 -0.87
205.0761 C14H9N2+ 1 205.076 0.56
206.0838 C14H10N2+ 1 206.0838 -0.19
207.0917 C14H11N2+ 1 207.0917 0.31
208.0757 C14H10NO+ 1 208.0757 0.19
209.1072 C14H13N2+ 1 209.1073 -0.6
210.0915 C14H12NO+ 1 210.0913 0.57
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
77.0387 116003.9 26
80.0494 73633.6 16
105.0448 87379.1 19
115.0543 78546.3 17
116.0494 25274 5
117.0568 22176.1 5
129.0448 74981.7 16
129.0696 23563.1 5
139.0538 36519.1 8
140.0496 323330.8 73
141.0568 20475.7 4
141.0696 55500.6 12
151.0541 204281.8 46
152.0621 870006.5 196
153.0699 2049190.6 463
154.0651 95978.7 21
155.0604 74914.5 16
163.0544 399856.5 90
164.0624 84226.7 19
165.0699 700797.9 158
166.065 180370.6 40
167.0729 204912.3 46
168.068 128700.9 29
169.0646 52405.8 11
176.0617 22795.3 5
177.0574 103157.4 23
177.0701 82129.7 18
178.0778 2095992.2 474
179.073 765809.9 173
180.0808 4416236.2 999
183.067 34648 7
189.0581 39978.9 9
190.0652 2941422.9 665
191.073 661290.2 149
192.0685 1597567 361
193.0886 183102.5 41
194.0609 55989.2 12
194.0967 99453.3 22
195.0801 36884.8 8
196.0755 112845 25
205.0761 1961881.6 443
206.0838 1981861.8 448
207.0917 1365165.8 308
208.0757 390110.1 88
209.1072 30150.6 6
210.0915 90928.9 20
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