ACCESSION: MSBNK-Athens_Univ-AU111211
RECORD_TITLE: Valsartan; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112
CH$NAME: Valsartan
CH$NAME: (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H29N5O3
CH$EXACT_MASS: 435.2270398
CH$SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[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$LINK: CHEBI
9927
CH$LINK: PUBCHEM
CID:60846
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER
54833
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.967 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 436.2371
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0960000000-d6560b000f07587dc077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 1 115.0542 4.45
129.0455 C8H5N2+ 1 129.0447 6.06
140.0497 C10H6N+ 2 140.0495 1.8
141.0696 C11H9+ 1 141.0699 -2.17
151.0541 C12H7+ 1 151.0542 -0.91
152.0622 C12H8+ 1 152.0621 1.25
153.0703 C12H9+ 1 153.0699 2.79
154.0732 C11[13]CH9+ 1 154.0738 -3.55
163.0545 C13H7+ 1 163.0542 1.89
164.0589 C12[13]CH7+ 1 164.0581 4.87
165.0701 C13H9+ 1 165.0699 1.1
166.0666 C12H8N+ 1 166.0651 8.9
167.0729 C12H9N+ 3 167.073 -0.2
168.07 C11H8N2+ 1 168.0682 11
169.0655 C12H9O+ 2 169.0648 4.44
177.0579 C13H7N+ 2 177.0573 3.37
177.07 C14H9+ 2 177.0699 0.77
178.0781 C14H10+ 2 178.0777 1.97
179.0772 C13[13]CH10+ 1 179.0816 -24.52
180.0816 C13H10N+ 2 180.0808 4.34
181.0657 C13H9O+ 2 181.0648 4.76
181.0843 C8H11N3O2+ 3 181.0846 -1.7
182.0869 C7[13]CH11N3O2+ 1 182.0885 -8.74
190.0659 C14H8N+ 2 190.0651 4.14
191.0717 C14H9N+ 3 191.073 -6.73
192.0693 C13H8N2+ 2 192.0682 5.62
193.0716 C12[13]CH8N2+ 1 193.0721 -2.54
193.0881 C14H11N+ 3 193.0886 -2.34
194.0606 C13H8NO+ 3 194.06 2.83
194.0966 C14H12N+ 3 194.0964 0.66
195.0809 C14H11O+ 3 195.0804 2.17
195.1005 C13[13]CH12N+ 1 195.1003 0.99
196.0764 C13H10NO+ 3 196.0757 3.86
205.0768 C14H9N2+ 3 205.076 3.68
206.0848 C14H10N2+ 3 206.0838 4.45
207.0925 C14H11N2+ 3 207.0917 3.82
208.0765 C14H10NO+ 3 208.0757 3.77
208.0956 C13[13]CH11N2+ 1 208.0956 -0.01
209.0801 C13[13]CH10NO+ 1 209.0796 2.53
209.1074 C14H13N2+ 3 209.1073 0.39
210.092 C14H12NO+ 3 210.0913 2.94
210.1107 C13[13]CH13N2+ 1 210.1112 -2.75
211.0953 C13[13]CH12NO+ 1 211.0952 0.44
235.0908 C15H11N2O+ 3 235.0866 17.71
236.0935 C14[13]CH11N2O+ 1 236.0905 12.56
291.1502 C19H19N2O+ 3 291.1492 3.35
292.155 C18[13]CH19N2O+ 1 292.1531 6.39
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
115.0547 2072 5
129.0455 3152 8
140.0497 13356 36
141.0696 2256 6
151.0541 3012 8
152.0622 21340 57
153.0703 65876 177
154.0732 9424 25
163.0545 16124 43
164.0589 3216 8
165.0701 19048 51
166.0666 6960 18
167.0729 9760 26
168.07 3512 9
169.0655 3516 9
177.0579 3736 10
177.07 2332 6
178.0781 78680 212
179.0772 17668 47
180.0816 281048 759
181.0657 6864 18
181.0843 32076 86
182.0869 2808 7
190.0659 158244 427
191.0717 43512 117
192.0693 59768 161
193.0716 10156 27
193.0881 13040 35
194.0606 1940 5
194.0966 13340 36
195.0809 4616 12
195.1005 2096 5
196.0764 9128 24
205.0768 46564 125
206.0848 133152 359
207.0925 369852 999
208.0765 52700 142
208.0956 37264 100
209.0801 8340 22
209.1074 11832 31
210.092 20384 55
210.1107 2312 6
211.0953 3736 10
235.0908 12432 33
236.0935 2576 6
291.1502 11628 31
292.155 2312 6
//
