ACCESSION: MSBNK-Fiocruz-FIO00886
RECORD_TITLE: Erucamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA63_Erucamide_pos_50eV.txt

CH$NAME: Erucamide
CH$COMPOUND_CLASS: Natural Product; Acyle amide
CH$FORMULA: C₂₂H₄₃NO
CH$EXACT_MASS: 337.334465
CH$SMILES: NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
CH$LINK: INCHIKEY UAUDZVJPLUQNMU-KTKRTIGZSA-N
CH$LINK: COMPTOX DTXSID4026929

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-08mi-0900000000-6a79d864760226ced723
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.085700 227.000000 785
  111.080600 220.000000 760
  114.091500 219.000000 757
  121.101100 289.000000 999
//