ACCESSION: MSBNK-RIKEN_NPDepo-NGA01100
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$SMILES: CC1=CCC2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
CH$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$SPLASH: splash10-03di-0900000000-af2519f405b99cf58146
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  80.8 1.98 1
  80.9 3.41 3
  81.0 4.72 4
  81.1 5.08 5
  81.2 4.16 4
  81.3 2.48 2
  92.7 2.57 2
  92.8 4.88 4
  92.9 6.98 6
  93.0 7.56 7
  93.1 6.73 6
  93.2 5.46 5
  93.3 4.15 4
  93.4 2.63 2
  94.6 3.03 3
  94.7 4.16 4
  94.8 5.59 5
  94.9 7.25 7
  95.0 8.79 8
  95.1 9.78 9
  95.2 9.8 9
  95.3 8.57 8
  95.4 6.11 6
  95.5 3.16 3
  104.6 1.12 1
  104.7 2.48 2
  104.8 4.11 4
  104.9 5.58 5
  105.0 6.56 6
  105.1 7.02 7
  105.2 7.01 7
  105.3 6.26 6
  105.4 4.53 4
  105.5 2.25 2
  106.5 2.04 2
  106.6 3.31 3
  106.7 5.16 5
  106.8 7.96 7
  106.9 11.1 11
  107.0 12.96 12
  107.1 12.59 12
  107.2 10.76 10
  107.3 8.74 8
  107.4 6.67 6
  107.5 4.11 4
  107.6 1.51 1
  108.6 3.49 3
  108.7 4.42 4
  108.8 5.85 5
  108.9 7.59 7
  109.0 9.18 9
  109.1 10.23 10
  109.2 10.2 10
  109.3 8.61 8
  109.4 5.7 5
  109.5 2.65 2
  118.6 2.51 2
  118.7 4.34 4
  118.8 7.59 7
  118.9 11.26 11
  119.0 13.51 13
  119.1 13.52 13
  119.2 11.97 11
  119.3 9.69 9
  119.4 6.77 6
  119.5 3.46 3
  120.7 3.32 3
  120.8 4.37 4
  120.9 5.78 5
  121.0 7.84 7
  121.1 10.02 10
  121.2 10.81 10
  121.3 9.08 9
  121.4 5.54 5
  121.5 2.14 2
  132.5 1.55 1
  132.6 3.23 3
  132.7 6.4 6
  132.8 10.23 10
  132.9 13.23 13
  133.0 14.73 14
  133.1 15.27 15
  133.2 15.58 15
  133.3 15.2 15
  133.4 12.77 12
  133.5 7.99 7
  133.6 2.83 2
  134.7 2.08 2
  134.8 4.4 4
  134.9 7.57 7
  135.0 9.84 9
  135.1 10.35 10
  135.2 9.46 9
  135.3 7.5 7
  135.4 4.67 4
  135.5 1.88 1
  144.6 2.58 2
  144.7 5.19 5
  144.8 9.05 9
  144.9 12.98 12
  145.0 15.58 15
  145.1 16.26 16
  145.2 15.61 15
  145.3 14.29 14
  145.4 11.87 11
  145.5 7.81 7
  145.6 3.26 3
  158.5 1.9 1
  158.6 3.05 3
  158.7 5.13 5
  158.8 8.64 8
  158.9 12.95 12
  159.0 16.46 16
  159.1 18.14 18
  159.2 18.18 18
  159.3 16.71 16
  159.4 13.15 13
  159.5 7.76 7
  159.6 2.6 2
  160.6 1.89 1
  160.7 3.54 3
  160.8 6.27 6
  160.9 9.39 9
  161.0 11.83 11
  161.1 13.41 13
  161.2 14.65 14
  161.3 15.4 15
  161.4 14.34 14
  161.5 10.7 10
  161.6 5.7 5
  161.7 1.67 1
  162.2 1.12 1
  162.3 3.25 3
  162.4 6.76 6
  162.5 11.74 11
  162.6 20.62 20
  162.7 36.79 36
  162.8 59.26 59
  162.9 81.12 81
  163.0 95.32 95
  163.1 100.0 99
  163.2 95.66 95
  163.3 80.68 80
  163.4 54.83 54
  163.5 25.42 25
  163.6 4.01 4
  172.7 1.66 1
  172.8 3.22 3
  172.9 5.6 5
  173.0 7.47 7
  173.1 8.03 8
  173.2 7.66 7
  173.3 6.71 6
  173.4 4.86 4
  173.5 2.37 2
  174.8 2.6 2
  174.9 4.33 4
  175.0 6.75 6
  175.1 8.35 8
  175.2 7.95 7
  175.3 5.77 5
  175.4 3.05 3
  176.7 0.97 0
  176.8 2.48 2
  176.9 4.7 4
  177.0 6.47 6
  177.1 6.78 6
  177.2 5.83 5
  177.3 4.62 4
  177.4 3.61 3
  200.6 1.54 1
  200.7 2.95 2
  200.8 5.35 5
  200.9 8.6 8
  201.0 11.97 11
  201.1 14.44 14
  201.2 15.14 15
  201.3 13.73 13
  201.4 10.4 10
  201.5 5.99 5
  201.6 2.04 2
//