ACCESSION: MSBNK-RIKEN_NPDepo-NGA01098
RECORD_TITLE: Conferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0849000000-2ba0318a2677b426288f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  144.6 1.51 1
  144.7 3.03 3
  144.8 4.68 4
  144.9 5.84 5
  145.0 6.58 6
  145.1 7.36 7
  145.2 7.97 7
  145.3 7.66 7
  145.4 6.08 6
  145.5 3.72 3
  158.7 0.91 0
  158.8 2.51 2
  158.9 4.5 4
  159.0 5.99 5
  159.1 6.39 6
  159.2 6.05 6
  159.3 5.52 5
  159.4 4.63 4
  159.5 3.01 3
  160.6 2.04 2
  160.7 3.3 3
  160.8 5.63 5
  160.9 8.72 8
  161.0 11.69 11
  161.1 13.93 13
  161.2 15.23 15
  161.3 15.29 15
  161.4 13.46 13
  161.5 9.55 9
  161.6 4.78 4
  162.3 1.44 1
  162.4 2.85 2
  162.5 5.31 5
  162.6 10.41 10
  162.7 20.26 20
  162.8 34.28 34
  162.9 47.79 47
  163.0 55.58 55
  163.1 56.33 56
  163.2 51.68 51
  163.3 42.61 42
  163.4 29.36 29
  163.5 14.57 14
  163.6 3.78 3
  200.4 1.16 1
  200.5 2.89 2
  200.6 5.09 5
  200.7 8.29 8
  200.8 13.46 13
  200.9 19.93 19
  201.0 25.1 25
  201.1 27.85 27
  201.2 29.93 29
  201.3 31.92 31
  201.4 30.46 30
  201.5 22.67 22
  201.6 11.28 11
  201.7 2.26 2
  218.8 1.82 1
  218.9 4.35 4
  219.0 7.99 7
  219.1 11.08 11
  219.2 12.21 12
  219.3 11.18 11
  219.4 8.5 8
  219.5 4.98 4
  219.6 1.74 1
  380.5 2.94 2
  380.6 4.49 4
  380.7 9.18 9
  380.8 21.53 21
  380.9 43.55 43
  381.0 70.26 70
  381.1 91.53 91
  381.2 100.0 99
  381.3 95.57 95
  381.4 81.26 81
  381.5 58.85 58
  381.6 32.02 31
  381.7 9.21 9
  381.8 0.0 0
//