ACCESSION: MSBNK-Eawag-EA023007
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zfs-5900000000-daad8bf207afcb7e0b35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.3
  52.0308 C4H4+ 1 52.0308 0.16
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0178 C3H3O+ 1 55.0178 -0.02
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 0.2
  68.9972 C3HO2+ 1 68.9971 1.66
  77.0386 C6H5+ 1 77.0386 0.56
  79.0179 C5H3O+ 1 79.0178 1.38
  80.0257 C5H4O+ 1 80.0257 0.3
  81.0336 C5H5O+ 1 81.0335 0.73
  93.0335 C6H5O+ 1 93.0335 0.09
  95.0492 C6H7O+ 1 95.0491 0.3
  98.0362 C5H6O2+ 1 98.0362 0.09
  105.0335 C7H5O+ 1 105.0335 -0.01
  105.0448 C6H5N2+ 1 105.0447 0.72
  108.0206 C6H4O2+ 1 108.0206 0.36
  110.0363 C6H6O2+ 1 110.0362 0.72
  111.0439 C6H7O2+ 1 111.0441 -1.04
  121.0397 C6H5N2O+ 1 121.0396 0.58
  123.0442 C7H7O2+ 1 123.0441 0.93
  136.0156 C7H4O3+ 1 136.0155 0.77
  139.0545 C11H7+ 1 139.0542 1.97
  140.062 C11H8+ 1 140.0621 -0.37
  141.0544 C7H9O3+ 1 141.0546 -1.28
  151.039 C8H7O3+ 1 151.039 0.33
  152.0624 C12H8+ 1 152.0621 2.16
  168.0573 C12H8O+ 1 168.057 1.69
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0229 144176.8 6
  52.0308 133032.1 5
  53.0386 1515536.8 66
  55.0178 197983 8
  65.0386 1277636.1 55
  67.0542 831514.1 36
  68.9972 330630.9 14
  77.0386 3340245.6 145
  79.0179 51033.9 2
  80.0257 480573.6 20
  81.0336 320227.7 13
  93.0335 127363.5 5
  95.0492 15502719.5 675
  98.0362 159502.3 6
  105.0335 9730930.8 424
  105.0448 3043268.5 132
  108.0206 4626044.1 201
  110.0363 89843.5 3
  111.0439 125888.9 5
  121.0397 327179.4 14
  123.0442 1592248.7 69
  136.0156 301577.6 13
  139.0545 100355.3 4
  140.062 320770.1 13
  141.0544 148086.7 6
  151.039 22923107.6 999
  152.0624 123384.4 5
  168.0573 410498.5 17
//