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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00241

Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00241
RECORD_TITLE: Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0000900000-5dcab4ada431776a7419
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  460.3 2.67 2
  460.4 4.95 4
  460.5 7.79 7
  460.6 11.3 11
  460.7 18.67 18
  460.8 34.05 34
  460.9 56.68 56
  461.0 79.36 79
  461.1 94.57 94
  461.2 100.0 99
  461.3 95.76 95
  461.4 80.11 80
  461.5 53.29 53
  461.6 23.52 23
  461.7 3.05 3
//

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