ACCESSION: MSBNK-RIKEN_NPDepo-NGA03360
RECORD_TITLE: oreoselone; 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, Coumarins

CH$NAME: oreoselone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₄H₁₂O₄
CH$EXACT_MASS: 244.2493
CH$SMILES: CC(C)C1Oc2cc3oc(=O)ccc3cc2C1=O
CH$IUPAC: InChI=1S/C14H12O4/c1-7(2)14-13(16)9-5-8-3-4-12(15)17-10(8)6-11(9)18-14/h3-7,14H,1-2H3
CH$LINK: CAS 58845-66-2
CH$LINK: INCHIKEY PYTXVUBIYABGPG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20954551
CH$LINK: PUBCHEM CID:2841563

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$SPLASH: splash10-000i-0900000000-d25019c773a396206a3e
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  88.5 1.32 1
  88.6 2.79 2
  88.7 4.87 4
  88.8 6.83 6
  88.9 7.95 7
  89.0 8.28 8
  89.1 8.49 8
  89.2 8.72 8
  89.3 8.17 8
  89.4 6.13 6
  89.5 3.19 3
  104.6 1.44 1
  104.7 2.54 2
  104.8 3.9 3
  104.9 4.93 4
  105.0 5.26 5
  105.1 5.15 5
  105.2 4.84 4
  105.3 4.06 4
  105.4 2.63 2
  116.8 1.81 1
  116.9 3.5 3
  117.0 5.18 5
  117.1 5.83 5
  117.2 5.0 4
  117.3 3.17 3
  132.5 2.18 2
  132.6 3.41 3
  132.7 5.57 5
  132.8 8.61 8
  132.9 11.5 11
  133.0 13.08 13
  133.1 13.12 13
  133.2 11.92 11
  133.3 9.41 9
  133.4 5.68 5
  133.5 1.98 1
  144.3 1.43 1
  144.4 2.99 2
  144.5 5.94 5
  144.6 11.04 11
  144.7 18.36 18
  144.8 26.38 26
  144.9 32.44 32
  145.0 34.68 34
  145.1 33.44 33
  145.2 30.2 30
  145.3 25.21 25
  145.4 17.73 17
  145.5 8.75 8
  145.6 1.61 1
  188.2 0.72 0
  188.3 2.28 2
  188.4 6.95 6
  188.5 15.36 15
  188.6 27.77 27
  188.7 44.27 44
  188.8 63.57 63
  188.9 81.91 81
  189.0 94.86 94
  189.1 100.0 99
  189.2 96.03 95
  189.3 80.92 80
  189.4 55.08 55
  189.5 25.92 25
  189.6 4.59 4
  189.7 0.0 0
//