ACCESSION: MSBNK-Eawag-EA258307
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0ziu-0910000000-08f3eecf83a71f4fb485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.3
80.0494 C5H6N+ 1 80.0495 -1.32
95.0495 C6H7O+ 1 95.0491 3.77
105.0447 C6H5N2+ 1 105.0447 -0.23
115.0543 C9H7+ 1 115.0542 0.46
116.0496 C8H6N+ 1 116.0495 0.81
117.0567 C8H7N+ 1 117.0573 -4.87
127.0542 C10H7+ 1 127.0542 -0.21
128.0492 C9H6N+ 1 128.0495 -2.15
128.0625 C10H8+ 1 128.0621 3.11
129.0447 C8H5N2+ 1 129.0447 0.12
129.0701 C10H9+ 1 129.0699 2.04
130.0402 C7H4N3+ 1 130.04 1.9
139.0543 C11H7+ 1 139.0542 0.24
140.0495 C10H6N+ 1 140.0495 0.1
141.0575 C10H7N+ 1 141.0573 1.77
141.0701 C11H9+ 1 141.0699 1.3
151.0542 C12H7+ 1 151.0542 0.15
152.062 C12H8+ 1 152.0621 -0.08
153.0699 C12H9+ 1 153.0699 -0.11
154.065 C11H8N+ 1 154.0651 -0.95
155.0604 C10H7N2+ 1 155.0604 0.1
163.0543 C13H7+ 1 163.0542 0.27
164.0495 C12H6N+ 1 164.0495 0.15
164.0625 C13H8+ 1 164.0621 2.43
165.0699 C13H9+ 1 165.0699 0.32
166.0651 C12H8N+ 1 166.0651 -0.34
167.0731 C12H9N+ 1 167.073 0.65
168.0683 C11H8N2+ 1 168.0682 0.78
169.0647 C12H9O+ 1 169.0648 -0.42
176.0617 C14H8+ 1 176.0621 -2.17
177.0574 C13H7N+ 1 177.0573 0.84
177.07 C14H9+ 1 177.0699 0.92
178.0777 C14H10+ 1 178.0777 -0.23
179.0729 C13H9N+ 1 179.073 -0.39
180.0808 C13H10N+ 1 180.0808 0.08
181.0757 C12H9N2+ 1 181.076 -1.79
182.0593 C12H8NO+ 2 182.06 -4.18
183.0676 C12H9NO+ 1 183.0679 -1.56
189.0575 C14H7N+ 1 189.0573 1.27
190.0652 C14H8N+ 1 190.0651 0.23
191.0728 C14H9N+ 1 191.073 -0.89
192.0684 C13H8N2+ 1 192.0682 0.99
193.0886 C14H11N+ 1 193.0886 0.15
194.06 C13H8NO+ 1 194.06 -0.21
194.096 C14H12N+ 1 194.0964 -2.04
196.0754 C13H10NO+ 1 196.0757 -1.58
205.0761 C14H9N2+ 1 205.076 0.27
206.0838 C14H10N2+ 1 206.0838 -0.48
207.0916 C14H11N2+ 1 207.0917 -0.12
208.0761 C14H10NO+ 1 208.0757 2.06
210.0922 C14H12NO+ 1 210.0913 4.09
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
77.0386 179713.6 69
80.0494 59858.5 23
95.0495 24220.1 9
105.0447 125518.6 48
115.0543 132549 51
116.0496 28109.2 10
117.0567 32709 12
127.0542 36111.1 13
128.0492 34078.2 13
128.0625 48005.9 18
129.0447 82129.2 31
129.0701 34500 13
130.0402 34206.3 13
139.0543 92234.7 35
140.0495 436697.6 168
141.0575 34531.9 13
141.0701 42902 16
151.0542 503840.7 194
152.062 2526867.9 977
153.0699 1739406.4 672
154.065 185967.1 71
155.0604 232824.5 90
163.0543 649720.7 251
164.0495 146780.7 56
164.0625 186818 72
165.0699 985638.1 381
166.0651 201880.4 78
167.0731 213741.1 82
168.0683 133311.1 51
169.0647 100289.9 38
176.0617 59784.1 23
177.0574 262061.8 101
177.07 243762.9 94
178.0777 2010782 777
179.0729 831671.4 321
180.0808 2285966.8 884
181.0757 83721.6 32
182.0593 20058.9 7
183.0676 35153.6 13
189.0575 138966.1 53
190.0652 2582709.1 999
191.0728 438745.6 169
192.0684 1249158.2 483
193.0886 94323.1 36
194.06 28951 11
194.096 27760.6 10
196.0754 66381.3 25
205.0761 2500606.8 967
206.0838 801693 310
207.0916 202344.7 78
208.0761 98305.2 38
210.0922 23022.4 8
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