MassBank Record: NGA00243



 Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00243
RECORD_TITLE: Ferocaulicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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 //