ACCESSION: MSBNK-RIKEN-PR100440
RECORD_TITLE: Cerulenin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Cerulenin
CH$NAME: Helicocerin
CH$NAME: (2R,3S,E,E)-2,3-Epoxy-4-oxo-7,10-dodecadienamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₇NO₃
CH$EXACT_MASS: 223.12084
CH$SMILES: CC=CCC=CCCC(=O)[C@@H](O1)[C@H](C(N)=O)1
CH$IUPAC: InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
CH$LINK: CAS 17397-89-6
CH$LINK: CHEMSPIDER 4445281
CH$LINK: KEGG C12058
CH$LINK: KNAPSACK C00018711
CH$LINK: PUBCHEM CID:5282054
CH$LINK: INCHIKEY GVEZIHKRYBHEFX-NQQPLRFYSA-N
CH$LINK: COMPTOX DTXSID2040995

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 224.12864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0290000000-9f54d6e582394f7d7109
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  192.0581 153.8 445
  207.0937 53.97 156
  208.0936 345.5 999
  224.1286 67.89 196
//