ACCESSION: MSBNK-RIKEN_NPDepo-NGA03349
RECORD_TITLE: o-hydroxydibenzoylmethane; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Dibenzoylmethanes

CH$NAME: o-hydroxydibenzoylmethane
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.2611
CH$SMILES: O=C(CC(=O)c1ccccc1O)c1ccccc1
CH$IUPAC: InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2
CH$LINK: CAS 1469-94-9
CH$LINK: CHEMSPIDER 66483
CH$LINK: INCHIKEY OABFIJGAEVKMJP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3061714
CH$LINK: PUBCHEM CID:73849

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-2900000000-e1761577c370ef5bb7a9
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  64.6 2.31 2
  64.7 3.47 3
  64.8 4.76 4
  64.9 6.07 6
  65.0 7.09 7
  65.1 7.34 7
  65.2 6.54 6
  65.3 4.75 4
  65.4 2.55 2
  68.5 1.59 1
  68.6 3.13 3
  68.7 5.46 5
  68.8 8.34 8
  68.9 10.87 10
  69.0 11.97 11
  69.1 11.34 11
  69.2 9.43 9
  69.3 6.72 6
  69.4 3.68 3
  76.3 1.36 1
  76.4 2.63 2
  76.5 5.14 5
  76.6 9.29 9
  76.7 15.33 15
  76.8 23.04 23
  76.9 31.02 30
  77.0 37.1 37
  77.1 39.47 39
  77.2 37.23 37
  77.3 30.17 30
  77.4 19.46 19
  77.5 8.49 8
  77.6 1.25 1
  92.5 3.64 3
  92.6 4.34 4
  92.7 5.12 5
  92.8 6.77 6
  92.9 8.93 8
  93.0 10.53 10
  93.1 11.11 11
  93.2 10.64 10
  93.3 8.83 8
  93.4 5.66 5
  93.5 2.24 2
  104.3 1.35 1
  104.4 4.23 4
  104.5 11.29 11
  104.6 23.47 23
  104.7 40.48 40
  104.8 61.02 60
  104.9 81.63 81
  105.0 96.31 96
  105.1 100.0 99
  105.2 92.19 92
  105.3 75.17 75
  105.4 51.46 51
  105.5 25.79 25
  105.6 5.88 5
  105.7 0.0 0
  120.2 1.65 1
  120.3 3.61 3
  120.4 8.44 8
  120.5 17.48 17
  120.6 31.27 31
  120.7 49.65 49
  120.8 70.46 70
  120.9 88.53 88
  121.0 98.68 98
  121.1 99.94 99
  121.2 94.27 94
  121.3 81.34 81
  121.4 59.38 59
  121.5 31.95 31
  121.6 8.7 8
  121.7 0.03 0
//