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MassBank Record: EQ279504

Valsartan acid; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+

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

ACCESSION: EQ279504
RECORD_TITLE: Valsartan acid; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a6r-0960000000-ea15548d8dd251bf446a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.37
  95.049 C6H7O+ 1 95.0491 -1.7
  127.0541 C10H7+ 1 127.0542 -0.68
  139.0541 C11H7+ 1 139.0542 -0.62
  140.0494 C10H6N+ 1 140.0495 -0.4
  145.0646 C10H9O+ 1 145.0648 -1.11
  150.0462 C12H6+ 1 150.0464 -1.54
  151.0541 C12H7+ 1 151.0542 -0.9
  152.0618 C12H8+ 1 152.0621 -1.52
  153.0698 C12H9+ 1 153.0699 -0.7
  154.0649 C11H8N+ 1 154.0651 -1.72
  155.0488 C11H7O+ 1 155.0491 -1.88
  155.0602 C10H7N2+ 1 155.0604 -1.19
  164.0617 C13H8+ 1 164.0621 -2.14
  165.0697 C13H9+ 1 165.0699 -1.19
  166.0651 C12H8N+ 1 166.0651 -0.28
  167.0728 C12H9N+ 1 167.073 -0.9
  168.0807 C12H10N+ 1 168.0808 -0.15
  169.0647 C12H9O+ 1 169.0648 -0.36
  170.0596 C11H8NO+ 1 170.06 -2.53
  177.0572 C13H7N+ 1 177.0573 -0.4
  178.065 C13H8N+ 1 178.0651 -0.65
  179.0603 C12H7N2+ 1 179.0604 -0.58
  180.0806 C13H10N+ 1 180.0808 -0.75
  184.0756 C12H10NO+ 1 184.0757 -0.38
  192.0681 C13H8N2+ 1 192.0682 -0.52
  193.076 C13H9N2+ 1 193.076 -0.13
  194.0603 C13H8NO+ 1 194.06 1.18
  194.0707 C12H8N3+ 1 194.0713 -3.01
  194.0839 C13H10N2+ 1 194.0838 0.36
  196.0756 C13H10NO+ 1 196.0757 -0.26
  204.0552 C13H6N3+ 1 204.0556 -1.98
  206.0601 C14H8NO+ 1 206.06 0.48
  206.0708 C13H8N3+ 1 206.0713 -2.15
  207.0681 C14H9NO+ 1 207.0679 1.28
  221.0706 C14H9N2O+ 1 221.0709 -1.53
  224.0703 C14H10NO2+ 2 224.0706 -1.45
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.0382 407498.1 2
  95.049 318200.4 1
  127.0541 366352.2 1
  139.0541 3582454.8 18
  140.0494 928847.2 4
  145.0646 493261.1 2
  150.0462 273304.7 1
  151.0541 8658451 45
  152.0618 592256.6 3
  153.0698 325431.5 1
  154.0649 549543.1 2
  155.0488 224100.3 1
  155.0602 704218.9 3
  164.0617 491936.8 2
  165.0697 676371.7 3
  166.0651 12161277 63
  167.0728 221403.6 1
  168.0807 945966.8 4
  169.0647 15963791 82
  170.0596 511299.3 2
  177.0572 6526128.5 33
  178.065 132908600 690
  179.0603 12228846 63
  180.0806 13961991 72
  184.0756 1770524.1 9
  192.0681 10347379 53
  193.076 3984802.5 20
  194.0603 628092.1 3
  194.0707 530018.6 2
  194.0839 293851 1
  196.0756 59944332 311
  204.0552 396086.1 2
  206.0601 192201328 999
  206.0708 29413526 152
  207.0681 244179.5 1
  221.0706 498670.5 2
  224.0703 1022747.2 5
//

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