ACCESSION: MSBNK-RIKEN_NPDepo-NGA01840
RECORD_TITLE: Conferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Conferone
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₄H₂₈O₄
CH$EXACT_MASS: 380.4884
CH$SMILES: CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20-,24+/m1/s1
CH$LINK: CAS 41743-47-9
CH$LINK: CHEMSPIDER 4475196
CH$LINK: INCHIKEY VPAXJOUATWLOPR-FPGHNAPASA-N
CH$LINK: COMPTOX DTXSID00904170
CH$LINK: PUBCHEM CID:7001373

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$SPLASH: splash10-001i-0009000000-1aa19f1bc79e48c3aa2f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  162.5 1.08 1
  162.6 2.19 2
  162.7 4.01 4
  162.8 6.35 6
  162.9 8.64 8
  163.0 10.2 10
  163.1 10.72 10
  163.2 10.1 10
  163.3 8.27 8
  163.4 5.4 5
  163.5 2.35 2
  200.7 1.87 1
  200.8 3.06 3
  200.9 4.74 4
  201.0 6.5 6
  201.1 7.78 7
  201.2 8.35 8
  201.3 8.26 8
  201.4 7.39 7
  201.5 5.49 5
  201.6 2.92 2
  380.3 0.12 0
  380.4 1.71 1
  380.5 5.06 5
  380.6 9.7 9
  380.7 16.25 16
  380.8 27.07 27
  380.9 43.81 43
  381.0 64.28 64
  381.1 83.39 83
  381.2 96.48 96
  381.3 100.0 99
  381.4 90.29 90
  381.5 66.46 66
  381.6 35.44 35
  381.7 9.68 9
  381.8 0.03 0
//