ACCESSION: MSBNK-Eawag-EA258313
RECORD_TITLE: Valsartan; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-c10b0879c877503826c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.22
80.0494 C5H6N+ 1 80.0495 -0.32
95.0493 C6H7O+ 1 95.0491 1.25
105.0447 C6H5N2+ 1 105.0447 -0.04
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.04
117.0572 C8H7N+ 1 117.0573 -1.2
127.0542 C10H7+ 1 127.0542 0.03
128.0494 C9H6N+ 1 128.0495 -0.98
128.0618 C10H8+ 1 128.0621 -1.65
129.0446 C8H5N2+ 1 129.0447 -0.89
129.0697 C10H9+ 1 129.0699 -1.29
130.04 C7H4N3+ 1 130.04 0.43
139.0543 C11H7+ 1 139.0542 0.24
140.0495 C10H6N+ 1 140.0495 0.03
141.0571 C10H7N+ 1 141.0573 -1.49
141.0701 C11H9+ 1 141.0699 1.65
151.0542 C12H7+ 1 151.0542 -0.31
152.062 C12H8+ 1 152.0621 -0.21
153.0698 C12H9+ 1 153.0699 -0.57
154.0651 C11H8N+ 1 154.0651 -0.3
155.0604 C10H7N2+ 1 155.0604 -0.03
163.0543 C13H7+ 1 163.0542 0.39
164.0496 C12H6N+ 1 164.0495 0.51
164.062 C13H8+ 1 164.0621 -0.19
165.0574 C12H7N+ 1 165.0573 0.6
165.0698 C13H9+ 1 165.0699 -0.4
166.0651 C12H8N+ 1 166.0651 -0.09
166.0773 C13H10+ 1 166.0777 -2.36
167.0729 C12H9N+ 1 167.073 -0.3
167.0854 C13H11+ 1 167.0855 -0.82
168.0681 C11H8N2+ 1 168.0682 -0.36
169.0647 C12H9O+ 1 169.0648 -0.42
176.0622 C14H8+ 1 176.0621 0.67
177.0573 C13H7N+ 1 177.0573 0.05
177.0698 C14H9+ 1 177.0699 -0.21
178.0652 C13H8N+ 1 178.0651 0.53
178.0777 C14H10+ 1 178.0777 -0.07
179.0603 C12H7N2+ 1 179.0604 -0.31
179.0729 C13H9N+ 1 179.073 -0.17
180.0807 C13H10N+ 1 180.0808 -0.31
181.0648 C13H9O+ 1 181.0648 0.21
181.0759 C12H9N2+ 1 181.076 -0.8
182.0607 C12H8NO+ 1 182.06 3.84
183.0681 C12H9NO+ 1 183.0679 1.34
189.0572 C14H7N+ 1 189.0573 -0.43
190.0651 C14H8N+ 1 190.0651 -0.08
191.0729 C14H9N+ 1 191.073 -0.37
192.0681 C13H8N2+ 1 192.0682 -0.36
192.0804 C14H10N+ 1 192.0808 -2.11
193.0886 C14H11N+ 1 193.0886 -0.11
194.06 C13H8NO+ 1 194.06 0.05
194.0965 C14H12N+ 1 194.0964 0.49
196.0756 C13H10NO+ 1 196.0757 -0.51
196.1245 C15H16+ 1 196.1247 -0.88
205.076 C14H9N2+ 1 205.076 -0.22
206.0837 C14H10N2+ 1 206.0838 -0.63
207.0916 C14H11N2+ 1 207.0917 -0.6
208.0757 C14H10NO+ 1 208.0757 -0.15
210.0906 C14H12NO+ 2 210.0913 -3.62
247.0852 C14H9N5+ 1 247.0852 -0.07
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
77.0386 140407.8 65
80.0494 54342 25
95.0493 15188.8 7
105.0447 84506 39
115.0543 82843 38
116.0495 21785 10
117.0572 24365.3 11
127.0542 28504.4 13
128.0494 22588.7 10
128.0618 46715.6 21
129.0446 71312.2 33
129.0697 28272.2 13
130.04 33523.7 15
139.0543 72390.3 33
140.0495 336803.5 156
141.0571 28648.9 13
141.0701 20471.5 9
151.0542 392848.9 182
152.062 2121176 986
153.0698 1431640.5 665
154.0651 109567.2 50
155.0604 175254.7 81
163.0543 498160.4 231
164.0496 103941.5 48
164.062 133148.2 61
165.0574 168036.4 78
165.0698 709591.3 330
166.0651 139763.5 65
166.0773 46020.5 21
167.0729 135655.9 63
167.0854 11786.3 5
168.0681 104994.1 48
169.0647 63968.9 29
176.0622 63626.8 29
177.0573 181352.3 84
177.0698 200010.8 93
178.0652 382928 178
178.0777 1556896.4 724
179.0603 224377.2 104
179.0729 668900.7 311
180.0807 1887676.7 878
181.0648 23730.2 11
181.0759 87282.3 40
182.0607 15722.1 7
183.0681 31938.1 14
189.0572 89439.6 41
190.0651 2137227.6 994
191.0729 345983 160
192.0681 1041824.2 484
192.0804 86975 40
193.0886 80472.9 37
194.06 10040.7 4
194.0965 14457.7 6
196.0756 50843.7 23
196.1245 13954.8 6
205.076 2147780.2 999
206.0837 629944.8 293
207.0916 139684.9 64
208.0757 76318.1 35
210.0906 17374.3 8
247.0852 14435.6 6
//
