ACCESSION: MSBNK-RIKEN_NPDepo-NGA01097
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$SMILES: CC1=CCC2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$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$LINK: INCHIKEY VPAXJOUATWLOPR-JGJQPKLHSA-N
CH$LINK: PUBCHEM CID:16396747

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$SPLASH: splash10-001i-0009000000-05b063ee346d195d86c3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  162.6 2.11 2
  162.7 3.44 3
  162.8 5.09 5
  162.9 6.34 6
  163.0 6.9 6
  163.1 7.14 7
  163.2 7.28 7
  163.3 6.64 6
  163.4 4.67 4
  163.5 2.06 2
  200.8 2.44 2
  200.9 4.15 4
  201.0 5.88 5
  201.1 7.11 7
  201.2 7.89 7
  201.3 8.21 8
  201.4 7.47 7
  201.5 5.27 5
  201.6 2.41 2
  380.3 0.6 0
  380.4 2.18 2
  380.5 4.58 4
  380.6 7.67 7
  380.7 13.18 13
  380.8 24.69 24
  380.9 44.04 43
  381.0 67.82 67
  381.1 88.54 88
  381.2 99.99 99
  381.3 100.0 99
  381.4 87.86 87
  381.5 63.82 63
  381.6 33.59 33
  381.7 8.52 8
  381.8 0.0 0
//