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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00244

Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00244
RECORD_TITLE: Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0udi-0000900000-8b21375eaf97b32ff9b1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  238.7 3.12 3
  238.8 5.08 5
  238.9 8.87 8
  239.0 12.64 12
  239.1 13.24 13
  239.2 9.74 9
  239.3 4.85 4
  400.5 3.93 3
  400.6 5.83 5
  400.7 10.9 10
  400.8 24.36 24
  400.9 46.48 46
  401.0 71.49 71
  401.1 90.99 90
  401.2 99.92 99
  401.3 95.16 95
  401.4 74.07 73
  401.5 41.54 41
  401.6 12.24 12
  401.7 0.28 0
  460.4 5.18 5
  460.5 6.81 6
  460.6 11.95 11
  460.7 20.76 20
  460.8 28.99 28
  460.9 34.52 34
  461.0 42.55 42
  461.1 56.97 56
  461.2 69.35 69
  461.3 65.98 65
  461.4 45.39 45
  461.5 20.72 20
  461.6 5.92 5
//

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