MassBank Record: SM860851



 Valsartan; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM860851
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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 11.928 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 434.2196 MS$FOCUSED_ION: PRECURSOR_M/Z 434.2198 MS$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: splash10-003r-0912600000-feeef5a05d8ef569460d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0485 C3H5N3- 1 83.0489 -4.21 99.0802 C4H9N3- 1 99.0802 0.22 100.0755 C3H8N4- 1 100.0754 1.01 101.0596 C3H7N3O- 1 101.0595 0.98 114.0915 C4H10N4- 1 114.0911 3.29 116.0709 C3H8N4O- 1 116.0704 4.7 125.0967 C8H13O- 1 125.0972 -3.66 141.1284 C9H17O- 1 141.1285 -0.29 154.1237 C9H16NO- 1 154.1237 -0.53 156.1394 C9H18NO- 1 156.1394 0 164.0632 C13H8- 1 164.0631 0.11 165.0712 C13H9- 1 165.071 1.28 167.0503 C12H7O- 1 167.0502 0.43 178.0787 C14H10- 1 178.0788 -0.41 179.0866 C14H11- 1 179.0866 -0.09 180.0579 C13H8O- 1 180.0581 -0.83 181.0659 C13H9O- 1 181.0659 0.16 190.0664 C14H8N- 1 190.0662 0.94 192.0583 C14H8O- 1 192.0581 1.05 192.0819 C14H10N- 1 192.0819 -0.02 193.0659 C14H9O- 1 193.0659 0.21 194.0977 C14H12N- 1 194.0975 0.85 195.045 C13H7O2- 1 195.0452 -0.6 195.0813 C14H11O- 1 195.0815 -1.35 200.1292 C10H18NO3- 1 200.1292 0.14 204.0823 C15H10N- 1 204.0819 2.1 205.1022 C16H13- 1 205.1023 -0.56 206.0847 C14H10N2- 1 206.0849 -1.22 207.0927 C14H11N2- 1 207.0928 -0.14 209.0613 C14H9O2- 1 209.0608 2.42 210.0689 C14H10O2- 1 210.0686 1.51 221.134 C17H17- 1 221.1336 1.79 222.1039 C14H12N3- 2 222.1037 1.1 223.0763 C15H11O2- 1 223.0765 -0.87 234.0914 C14H10N4- 2 234.0911 1.36 234.1283 C17H16N- 1 234.1288 -2.07 235.0989 C14H11N4- 1 235.0989 -0.04 248.1443 C18H18N- 1 248.1445 -0.59 250.1098 C14H12N5- 1 250.1098 -0.16 276.1507 C18H18N3- 2 276.1506 0.32 278.1548 C19H20NO- 2 278.155 -1 294.1507 C19H20NO2- 1 294.15 2.62 304.1568 C18H18N5- 2 304.1568 -0.04 307.1451 C19H19N2O2- 2 307.1452 -0.23 316.206 C23H26N- 1 316.2071 -3.34 332.2019 C23H26NO- 2 332.202 -0.27 334.1679 C19H20N5O- 2 334.1673 1.61 334.2179 C23H28NO- 2 334.2176 0.75 350.1621 C19H20N5O2- 2 350.1622 -0.35 362.2237 C23H28N3O- 1 362.2238 -0.3 390.2298 C23H28N5O- 1 390.2299 -0.31 391.2031 C24H27N2O3- 2 391.2027 0.85 406.2137 C24H28N3O3- 1 406.2136 0.13 416.2092 C24H26N5O2- 1 416.2092 -0.04 434.2197 C24H28N5O3- 1 434.2198 -0.2 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 83.0485 11297.9 2 99.0802 32777.1 6 100.0755 115001.9 23 101.0596 153047.1 31 114.0915 33633.7 6 116.0709 1040622.2 214 125.0967 73628.8 15 141.1284 187292 38 154.1237 5898.4 1 156.1394 362262 74 164.0632 96365.9 19 165.0712 45781.5 9 167.0503 35773 7 178.0787 393425 81 179.0866 2932162 604 180.0579 36287.8 7 181.0659 25712.1 5 190.0664 9311.7 1 192.0583 81462.8 16 192.0819 579008 119 193.0659 135341.7 27 194.0977 23057.5 4 195.045 36065.8 7 195.0813 10549.6 2 200.1292 28390.6 5 204.0823 53175.1 10 205.1022 33936.3 6 206.0847 71804.2 14 207.0927 126776.1 26 209.0613 9785.9 2 210.0689 11553.8 2 221.134 7856 1 222.1039 13367.2 2 223.0763 25987.9 5 234.0914 34069.7 7 234.1283 8313.3 1 235.0989 288665.6 59 248.1443 64188 13 250.1098 27885.5 5 276.1507 315623.6 65 278.1548 25924.9 5 294.1507 42960.2 8 304.1568 298822.2 61 307.1451 217057.3 44 316.206 9865.3 2 332.2019 97462.1 20 334.1679 6633.6 1 334.2179 10923.9 2 350.1621 956615.2 197 362.2237 28273.3 5 390.2298 25498.6 5 391.2031 192828.4 39 406.2137 25904.3 5 416.2092 13748.9 2 434.2197 4848616.5 999 //