ACCESSION: MSBNK-RIKEN_NPDepo-NGA00242
RECORD_TITLE: Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-03di-0000900000-9af3f5a28d6b6ef0edb9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  400.7 2.52 2
  400.8 3.87 3
  400.9 5.14 5
  401.0 6.2 6
  401.1 7.0 6
  401.2 7.36 7
  401.3 6.89 6
  401.4 5.39 5
  401.5 3.17 3
  460.2 0.89 0
  460.3 2.59 2
  460.4 5.68 5
  460.5 9.81 9
  460.6 14.87 14
  460.7 22.39 22
  460.8 35.2 35
  460.9 54.22 54
  461.0 75.72 75
  461.1 92.86 92
  461.2 100.0 99
  461.3 94.34 94
  461.4 75.6 75
  461.5 47.72 47
  461.6 20.0 19
  461.7 2.08 2
//