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MassBank Record: MSBNK-Eawag-EA023006

Benzophenone-3; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA023006
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 230

CH$NAME: Benzophenone-3
CH$NAME: 2-Hydroxy-4-methoxybenzophenone
CH$NAME: (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.0786
CH$SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS 131-57-7
CH$LINK: KEGG C14285
CH$LINK: PUBCHEM CID:4632
CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4471
CH$LINK: COMPTOX DTXSID3022405

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 229.0859
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0udi-1900000000-7c8fdbbdfd111f438a02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  55.0178 C3H3O+ 1 55.0178 -1.11
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0543 C5H7+ 1 67.0542 1.24
  68.9971 C3HO2+ 1 68.9971 -0.37
  77.0386 C6H5+ 1 77.0386 0.56
  79.0177 C5H3O+ 1 79.0178 -2.42
  80.0257 C5H4O+ 1 80.0257 0.17
  81.0335 C5H5O+ 1 81.0335 0.23
  93.0334 C6H5O+ 1 93.0335 -0.55
  95.0492 C6H7O+ 1 95.0491 0.2
  105.0335 C7H5O+ 1 105.0335 -0.11
  105.0449 C6H5N2+ 1 105.0447 1.29
  108.0206 C6H4O2+ 1 108.0206 0.55
  110.0366 C6H6O2+ 1 110.0362 3.08
  111.0441 C6H7O2+ 1 111.0441 0.58
  121.0396 C6H5N2O+ 1 121.0396 0.09
  123.0442 C7H7O2+ 1 123.0441 0.76
  136.0155 C7H4O3+ 1 136.0155 0.18
  140.0621 C11H8+ 1 140.0621 0.35
  141.0544 C7H9O3+ 1 141.0546 -1.63
  151.039 C8H7O3+ 1 151.039 0.2
  168.0568 C12H8O+ 1 168.057 -0.87
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0386 979076.9 20
  55.0178 110604.6 2
  65.0386 530358.9 11
  67.0543 387661.2 8
  68.9971 195160 4
  77.0386 2179062.6 45
  79.0177 72496 1
  80.0257 247294.9 5
  81.0335 290732.3 6
  93.0334 77800.8 1
  95.0492 11136864.3 234
  105.0335 19852486.5 418
  105.0449 2097282.6 44
  108.0206 2035371.5 42
  110.0366 86476.2 1
  111.0441 86957.3 1
  121.0396 276191.1 5
  123.0442 1704583.9 35
  136.0155 278424.5 5
  140.0621 171599.2 3
  141.0544 124576.7 2
  151.039 47366541.9 999
  168.0568 439812.3 9
//

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