ACCESSION: MSBNK-RIKEN_NPDepo-NGA01837
RECORD_TITLE: Conferone; 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, 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$SPLASH: splash10-03di-0900000000-401982ce18db33b08510
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  92.7 2.24 2
  92.8 3.8 3
  92.9 5.25 5
  93.0 6.05 6
  93.1 6.38 6
  93.2 6.49 6
  93.3 5.95 5
  93.4 4.27 4
  93.5 1.99 1
  94.6 2.33 2
  94.7 3.94 3
  94.8 6.06 6
  94.9 7.99 7
  95.0 9.08 9
  95.1 9.4 9
  95.2 9.36 9
  95.3 8.65 8
  95.4 6.67 6
  95.5 3.69 3
  104.7 2.41 2
  104.8 3.76 3
  104.9 4.98 4
  105.0 5.84 5
  105.1 6.33 6
  105.2 6.39 6
  105.3 5.74 5
  105.4 4.18 4
  105.5 2.13 2
  106.5 1.49 1
  106.6 2.93 2
  106.7 4.87 4
  106.8 7.25 7
  106.9 9.93 9
  107.0 12.25 12
  107.1 13.33 13
  107.2 12.85 12
  107.3 11.04 11
  107.4 8.13 8
  107.5 4.56 4
  107.6 1.41 1
  108.6 1.77 1
  108.7 2.92 2
  108.8 4.76 4
  108.9 7.31 7
  109.0 9.74 9
  109.1 10.99 10
  109.2 10.72 10
  109.3 9.28 9
  109.4 6.87 6
  109.5 3.82 3
  118.5 1.42 1
  118.6 2.76 2
  118.7 4.76 4
  118.8 7.6 7
  118.9 10.88 10
  119.0 13.46 13
  119.1 14.4 14
  119.2 13.75 13
  119.3 11.95 11
  119.4 9.09 9
  119.5 5.39 5
  119.6 1.92 1
  120.6 1.76 1
  120.7 3.01 3
  120.8 5.15 5
  120.9 7.86 7
  121.0 10.0 9
  121.1 10.64 10
  121.2 9.97 9
  121.3 8.67 8
  121.4 6.86 6
  121.5 4.34 4
  121.6 1.7 1
  130.7 2.2 2
  130.8 3.49 3
  130.9 4.6 4
  131.0 5.07 5
  131.1 4.95 4
  131.2 4.64 4
  131.3 4.17 4
  131.4 3.21 3
  132.5 2.82 2
  132.6 4.11 4
  132.7 5.86 5
  132.8 8.4 8
  132.9 11.75 11
  133.0 15.03 15
  133.1 16.81 16
  133.2 16.28 16
  133.3 13.69 13
  133.4 9.8 9
  133.5 5.48 5
  133.6 1.87 1
  134.7 2.75 2
  134.8 3.89 3
  134.9 5.61 5
  135.0 7.61 7
  135.1 9.28 9
  135.2 9.97 9
  135.3 9.24 9
  135.4 7.07 7
  135.5 4.06 4
  135.6 1.36 1
  144.5 2.01 2
  144.6 3.71 3
  144.7 6.02 6
  144.8 9.3 9
  144.9 13.3 13
  145.0 16.62 16
  145.1 17.86 17
  145.2 16.9 16
  145.3 14.42 14
  145.4 10.69 10
  145.5 6.11 6
  145.6 2.06 2
  146.7 1.96 1
  146.8 3.24 3
  146.9 4.43 4
  147.0 5.1 5
  147.1 5.33 5
  147.2 5.44 5
  147.3 5.33 5
  147.4 4.46 4
  147.5 2.71 2
  158.5 1.57 1
  158.6 2.65 2
  158.7 4.7 4
  158.8 8.36 8
  158.9 13.32 13
  159.0 18.12 18
  159.1 21.13 21
  159.2 21.54 21
  159.3 19.22 19
  159.4 14.48 14
  159.5 8.41 8
  159.6 3.02 3
  160.6 2.58 2
  160.7 3.88 3
  160.8 6.09 6
  160.9 9.52 9
  161.0 13.4 13
  161.1 16.02 16
  161.2 16.37 16
  161.3 14.93 14
  161.4 12.55 12
  161.5 9.29 9
  161.6 5.23 5
  161.7 1.6 1
  162.2 0.85 0
  162.3 2.87 2
  162.4 6.89 6
  162.5 13.85 13
  162.6 24.78 24
  162.7 40.14 40
  162.8 59.14 59
  162.9 78.75 78
  163.0 93.86 93
  163.1 100.0 99
  163.2 95.59 95
  163.3 80.59 80
  163.4 56.16 56
  163.5 27.99 27
  163.6 5.96 5
  163.7 0.0 0
  174.7 1.3 1
  174.8 2.71 2
  174.9 4.63 4
  175.0 6.15 6
  175.1 6.7 6
  175.2 6.53 6
  175.3 5.94 5
  175.4 4.72 4
  175.5 2.84 2
  200.6 2.04 2
  200.7 3.39 3
  200.8 5.2 5
  200.9 7.55 7
  201.0 10.0 9
  201.1 11.77 11
  201.2 12.48 12
  201.3 12.22 12
  201.4 10.94 10
  201.5 8.27 8
  201.6 4.61 4
  201.7 1.43 1
//