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MassBank Record: EQ279505

Valsartan acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ279505
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2795

CH$NAME: Valsartan acid
CH$NAME: 4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10N4O2
CH$EXACT_MASS: 266.08038
CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)C3=NNN=N3
CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
CH$LINK: CAS 164265-78-5
CH$LINK: PUBCHEM CID:19388302
CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14220337
CH$LINK: COMPTOX DTXSID20881090

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.0873
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0877
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 1.9.6

PK$SPLASH: splash10-004i-0900000000-c0ff1fb7a5582686808d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0385 C4H5+ 1 53.0386 -0.69
  77.0384 C6H5+ 1 77.0386 -1.9
  95.0491 C6H7O+ 1 95.0491 -0.33
  105.0447 C6H5N2+ 1 105.0447 -0.33
  115.0542 C9H7+ 1 115.0542 -0.23
  127.0542 C10H7+ 1 127.0542 -0.29
  139.0542 C11H7+ 1 139.0542 -0.34
  140.0494 C10H6N+ 1 140.0495 -0.33
  141.0698 C11H9+ 1 141.0699 -0.4
  145.0648 C10H9O+ 1 145.0648 -0.15
  150.0459 C12H6+ 1 150.0464 -3.54
  151.0542 C12H7+ 1 151.0542 -0.04
  152.0496 C11H6N+ 1 152.0495 0.49
  152.062 C12H8+ 1 152.0621 -0.47
  153.0698 C12H9+ 1 153.0699 -0.7
  154.0652 C11H8N+ 1 154.0651 0.61
  155.0493 C11H7O+ 1 155.0491 1.15
  155.0603 C10H7N2+ 1 155.0604 -0.74
  164.0618 C13H8+ 1 164.0621 -1.41
  165.0573 C12H7N+ 1 165.0573 0.12
  165.0699 C13H9+ 1 165.0699 0.14
  166.0651 C12H8N+ 1 166.0651 -0.09
  167.0729 C12H9N+ 1 167.073 -0.18
  168.0568 C12H8O+ 1 168.057 -0.75
  168.0807 C12H10N+ 1 168.0808 -0.15
  169.0648 C12H9O+ 1 169.0648 -0.24
  170.06 C11H8NO+ 1 170.06 -0.41
  176.0496 C13H6N+ 1 176.0495 0.48
  177.0573 C13H7N+ 1 177.0573 0
  178.065 C13H8N+ 1 178.0651 -0.48
  179.0603 C12H7N2+ 1 179.0604 -0.53
  180.0806 C13H10N+ 1 180.0808 -0.86
  183.0802 C13H11O+ 1 183.0804 -1.32
  184.0756 C12H10NO+ 1 184.0757 -0.6
  191.0604 C13H7N2+ 1 191.0604 0.08
  192.0681 C13H8N2+ 1 192.0682 -0.62
  193.0759 C13H9N2+ 1 193.076 -0.75
  194.06 C13H8NO+ 1 194.06 -0.16
  194.0839 C13H10N2+ 1 194.0838 0.31
  196.0757 C13H10NO+ 1 196.0757 -0.15
  204.0557 C13H6N3+ 1 204.0556 0.33
  206.06 C14H8NO+ 1 206.06 -0.05
  206.0711 C13H8N3+ 1 206.0713 -1.04
  224.0703 C14H10NO2+ 2 224.0706 -1.23
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.0229 250209.1 1
  53.0385 561582.3 3
  77.0384 1625458 10
  95.0491 2502969.5 15
  105.0447 1377062.9 8
  115.0542 625251.1 3
  127.0542 1334478.5 8
  139.0542 6593905 41
  140.0494 2959310.2 18
  141.0698 314009.6 1
  145.0648 1580370.1 9
  150.0459 771653.8 4
  151.0542 41495664 259
  152.0496 307242.6 1
  152.062 2429837.5 15
  153.0698 1602185.6 10
  154.0652 290309 1
  155.0493 1245357.8 7
  155.0603 2508031.5 15
  164.0618 361999.4 2
  165.0573 525929.8 3
  165.0699 898266.2 5
  166.0651 7403241 46
  167.0729 624149.6 3
  168.0568 472599.2 2
  168.0807 383266 2
  169.0648 84014840 525
  170.06 1852969.6 11
  176.0496 569276.7 3
  177.0573 38087432 238
  178.065 159719712 999
  179.0603 49648984 310
  180.0806 15326271 95
  183.0802 659998.6 4
  184.0756 760983.1 4
  191.0604 809273 5
  192.0681 9233864 57
  193.0759 877002.5 5
  194.06 1912950.8 11
  194.0839 351918.9 2
  196.0757 44863560 280
  204.0557 2109713.2 13
  206.06 38095064 238
  206.0711 12329362 77
  224.0703 417394.6 2
//

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