ACCESSION: MSBNK-RIKEN_NPDepo-NGA00243
RECORD_TITLE: Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids, Sesquiterpenoids, Ferula terpenoids

CH$NAME: Ferocaulicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₆H₃₀O₆
CH$EXACT_MASS: 438.5254
CH$SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C(=O)C=C(C)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C
CH$IUPAC: InChI=1S/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22+,24+,26+/m0/s1
CH$LINK: INCHIKEY TXEAVXYHQMQTHQ-SKIBMGEXSA-N

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+Na]+

PK$SPLASH: splash10-03di-0000900000-ead55f60db49e0802c20
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  400.5 3.18 3
  400.6 4.29 4
  400.7 7.1 7
  400.8 11.46 11
  400.9 16.24 16
  401.0 20.7 20
  401.1 24.76 24
  401.2 27.71 27
  401.3 27.52 27
  401.4 22.46 22
  401.5 13.63 13
  401.6 4.92 4
  401.7 0.53 0
  460.2 0.38 0
  460.3 2.38 2
  460.4 6.26 6
  460.5 10.75 10
  460.6 15.36 15
  460.7 22.73 22
  460.8 36.4 36
  460.9 56.01 55
  461.0 76.5 76
  461.1 92.26 92
  461.2 100.0 99
  461.3 97.3 97
  461.4 81.8 81
  461.5 55.07 55
  461.6 25.76 25
  461.7 4.79 4
  461.8 0.0 0
//