ACCESSION: MSBNK-CASMI_2016-SM860801
RECORD_TITLE: Valsartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8608
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$EXACT_MASS: 435.22704
CH$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: KEGG
D00400
CH$LINK: PUBCHEM
CID:60846
CH$LINK: INCHIKEY
ACWBQPMHZXGDFX-QFIPXVFZSA-N
CH$LINK: CHEMSPIDER
54833
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.967 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 373.2847
MS$FOCUSED_ION: PRECURSOR_M/Z 436.2343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4u-0391100000-8997765a9ed3c9424c07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.4
57.0701 C4H9+ 1 57.0699 3.68
67.0418 C4H5N+ 1 67.0417 1.79
72.0808 C4H10N+ 1 72.0808 0.66
79.0542 C6H7+ 1 79.0542 0.05
80.0496 C5H6N+ 1 80.0495 1.72
83.0493 C5H7O+ 1 83.0491 1.72
84.0808 C5H10N+ 1 84.0808 0.67
85.0648 C5H9O+ 1 85.0648 0.5
98.06 C5H8NO+ 1 98.06 -0.02
105.0447 C6H5N2+ 1 105.0447 -0.27
109.1662 H21N4O2+ 1 109.1659 3.17
115.0542 C9H7+ 1 115.0542 -0.06
129.0445 C8H5N2+ 1 129.0447 -1.92
140.0494 C10H6N+ 1 140.0495 -0.2
141.0701 C11H9+ 1 141.0699 1.57
152.0618 C12H8+ 1 152.0621 -1.5
153.0699 C12H9+ 1 153.0699 -0.17
163.0541 C13H7+ 1 163.0542 -0.88
165.0698 C13H9+ 1 165.0699 -0.55
166.0651 C12H8N+ 1 166.0651 -0.14
167.0669 C5H7N6O+ 1 167.0676 -4.26
167.073 C12H9N+ 1 167.073 0.06
167.0857 C13H11+ 1 167.0855 1.14
168.0686 C11H8N2+ 1 168.0682 2.46
177.0579 C13H7N+ 1 177.0573 3.44
178.0656 C13H8N+ 1 178.0651 2.5
178.0777 C14H10+ 1 178.0777 -0.26
179.073 C13H9N+ 1 179.073 0.55
179.0853 C14H11+ 1 179.0855 -1.34
180.0808 C13H10N+ 1 180.0808 -0.11
181.0648 C13H9O+ 1 181.0648 0.02
181.0757 C12H9N2+ 1 181.076 -1.76
190.0651 C14H8N+ 1 190.0651 -0.01
191.073 C14H9N+ 1 191.073 0.01
192.0682 C13H8N2+ 1 192.0682 0.05
192.0804 C14H10N+ 1 192.0808 -1.79
193.0888 C14H11N+ 1 193.0886 0.93
194.06 C13H8NO+ 1 194.06 -0.12
194.0965 C14H12N+ 1 194.0964 0.39
195.0807 C14H11O+ 1 195.0804 1.46
195.0918 C13H11N2+ 1 195.0917 0.5
196.0759 C13H10NO+ 1 196.0757 0.86
199.0976 C11H11N4+ 1 199.0978 -1.08
205.076 C14H9N2+ 1 205.076 0.01
206.0839 C14H10N2+ 1 206.0838 0.18
207.0917 C14H11N2+ 1 207.0917 0.06
208.0757 C14H10NO+ 1 208.0757 -0.11
209.1074 C14H13N2+ 1 209.1073 0.32
210.0914 C14H12NO+ 1 210.0913 0.3
224.1073 C15H14NO+ 1 224.107 1.22
234.0912 C16H12NO+ 1 234.0913 -0.63
235.0866 C15H11N2O+ 1 235.0866 0.12
235.0977 C14H11N4+ 1 235.0978 -0.41
267.124 C15H15N4O+ 1 267.124 -0.12
290.1413 C19H18N2O+ 2 290.1414 -0.29
291.1492 C19H19N2O+ 2 291.1492 0.09
293.1653 C19H21N2O+ 1 293.1648 1.69
306.1714 C18H20N5+ 2 306.1713 0.27
352.1768 C19H22N5O2+ 2 352.1768 0.08
362.2228 C23H28N3O+ 1 362.2227 0.31
390.2286 C23H28N5O+ 1 390.2288 -0.59
408.2283 C24H30N3O3+ 1 408.2282 0.37
418.2238 C24H28N5O2+ 1 418.2238 0.23
436.2352 C24H30N5O3+ 1 436.2343 2.07
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
55.0544 54581.4 4
57.0701 57871.7 4
67.0418 33723.5 2
72.0808 28013.4 2
79.0542 57269.6 4
80.0496 116846.8 9
83.0493 34523.3 2
84.0808 141422.9 11
85.0648 44507.1 3
98.06 92640.2 7
105.0447 44573 3
109.1662 22725.4 1
115.0542 60044.1 4
129.0445 88626.9 7
140.0494 304073.4 24
141.0701 38308.5 3
152.0618 184679.9 14
153.0699 1232078.5 99
163.0541 280477.2 22
165.0698 332150.9 26
166.0651 108135.9 8
167.0669 23822.3 1
167.073 176191.5 14
167.0857 48065.9 3
168.0686 33689.2 2
177.0579 43939.8 3
178.0656 82694.5 6
178.0777 1375581.9 110
179.073 134903.8 10
179.0853 274303.3 22
180.0808 4801586.5 387
181.0648 117122.5 9
181.0757 38083 3
190.0651 3943688.2 318
191.073 513416.9 41
192.0682 1027675.8 82
192.0804 178723.8 14
193.0888 333727.9 26
194.06 52343.1 4
194.0965 1029904.7 83
195.0807 51425 4
195.0918 22738.1 1
196.0759 193633.1 15
199.0976 25697.8 2
205.076 587841.8 47
206.0839 2477397 199
207.0917 12386672 999
208.0757 1281928.5 103
209.1074 546504.1 44
210.0914 1684447.8 135
224.1073 36058 2
234.0912 28281 2
235.0866 1179751.2 95
235.0977 10155010 819
267.124 530186.9 42
290.1413 41488.8 3
291.1492 9042255 729
293.1653 29724.9 2
306.1714 4014261.2 323
352.1768 1547093.6 124
362.2228 3212430 259
390.2286 99355.8 8
408.2283 1192824.1 96
418.2238 2748983.8 221
436.2352 520358.1 41
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