ACCESSION: MSBNK-RIKEN_NPDepo-NGA01838
RECORD_TITLE: Conferone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0910000000-ab82129a3dc1d97d12f1
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  94.6 2.07 2
  94.7 3.33 3
  94.8 5.28 5
  94.9 7.29 7
  95.0 8.3 8
  95.1 8.01 8
  95.2 7.29 7
  95.3 6.74 6
  95.4 5.87 5
  95.5 4.06 4
  95.6 1.8 1
  106.6 1.88 1
  106.7 3.48 3
  106.8 5.67 5
  106.9 7.79 7
  107.0 8.94 8
  107.1 8.92 8
  107.2 8.22 8
  107.3 7.1 7
  107.4 5.35 5
  107.5 3.04 3
  108.6 1.64 1
  108.7 3.27 3
  108.8 5.74 5
  108.9 8.37 8
  109.0 10.11 10
  109.1 10.5 10
  109.2 9.97 9
  109.3 8.95 8
  109.4 7.22 7
  109.5 4.59 4
  109.6 1.78 1
  118.6 1.7 1
  118.7 2.85 2
  118.8 4.43 4
  118.9 6.13 6
  119.0 7.34 7
  119.1 7.57 7
  119.2 6.89 6
  119.3 5.66 5
  119.4 4.06 4
  119.5 2.22 2
  120.7 1.83 1
  120.8 3.53 3
  120.9 5.18 5
  121.0 5.96 5
  121.1 5.88 5
  121.2 5.65 5
  121.3 5.56 5
  121.4 5.01 5
  121.5 3.48 3
  132.6 2.52 2
  132.7 3.95 3
  132.8 6.17 6
  132.9 8.83 8
  133.0 10.97 10
  133.1 11.66 11
  133.2 10.92 10
  133.3 9.48 9
  133.4 7.6 7
  133.5 5.04 5
  133.6 2.16 2
  134.6 1.81 1
  134.7 3.07 3
  134.8 4.77 4
  134.9 6.53 6
  135.0 7.71 7
  135.1 7.96 7
  135.2 7.57 7
  135.3 6.78 6
  135.4 5.3 5
  135.5 3.07 3
  144.5 1.49 1
  144.6 3.18 3
  144.7 5.62 5
  144.8 8.72 8
  144.9 12.07 12
  145.0 14.61 14
  145.1 15.39 15
  145.2 14.62 14
  145.3 13.01 12
  145.4 10.53 10
  145.5 6.92 6
  145.6 3.04 3
  146.8 2.54 2
  146.9 3.84 3
  147.0 5.19 5
  147.1 6.03 6
  147.2 6.08 6
  147.3 5.52 5
  147.4 4.5 4
  147.5 3.01 3
  158.5 1.6 1
  158.6 2.59 2
  158.7 4.37 4
  158.8 6.89 6
  158.9 9.7 9
  159.0 12.26 12
  159.1 14.08 14
  159.2 14.73 14
  159.3 13.82 13
  159.4 11.07 11
  159.5 6.87 6
  159.6 2.69 2
  160.5 2.02 2
  160.6 3.4 3
  160.7 5.48 5
  160.8 9.4 9
  160.9 15.2 15
  161.0 20.7 20
  161.1 23.58 23
  161.2 23.62 23
  161.3 21.67 21
  161.4 17.69 17
  161.5 11.54 11
  161.6 4.95 4
  161.7 0.66 0
  162.2 0.44 0
  162.3 1.92 1
  162.4 6.01 6
  162.5 13.35 13
  162.6 24.56 24
  162.7 40.41 40
  162.8 60.03 59
  162.9 79.55 79
  163.0 93.91 93
  163.1 100.0 99
  163.2 97.0 96
  163.3 84.2 84
  163.4 61.55 61
  163.5 33.61 33
  163.6 9.84 9
  163.7 0.0 0
  172.7 2.06 2
  172.8 3.46 3
  172.9 5.22 5
  173.0 6.77 6
  173.1 7.42 7
  173.2 6.97 6
  173.3 5.77 5
  173.4 4.19 4
  173.5 2.45 2
  174.7 2.13 2
  174.8 3.58 3
  174.9 5.22 5
  175.0 6.77 6
  175.1 7.97 7
  175.2 8.39 8
  175.3 7.64 7
  175.4 5.72 5
  175.5 3.24 3
  200.4 1.52 1
  200.5 3.0 2
  200.6 4.93 4
  200.7 7.66 7
  200.8 12.41 12
  200.9 20.07 20
  201.0 29.2 29
  201.1 36.53 36
  201.2 39.76 39
  201.3 38.71 38
  201.4 33.62 33
  201.5 24.48 24
  201.6 13.14 13
  201.7 3.76 3
  218.7 2.08 2
  218.8 3.54 3
  218.9 5.53 5
  219.0 7.48 7
  219.1 8.84 8
  219.2 9.39 9
  219.3 9.17 9
  219.4 8.11 8
  219.5 6.09 6
  219.6 3.41 3
  380.6 1.64 1
  380.7 3.18 3
  380.8 6.09 6
  380.9 10.36 10
  381.0 15.06 15
  381.1 19.12 19
  381.2 21.9 21
  381.3 22.96 22
  381.4 21.53 21
  381.5 16.97 16
  381.6 10.1 10
  381.7 3.53 3
//