ACCESSION: MSBNK-Fiocruz-FIO00885
RECORD_TITLE: Erucamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$SPLASH: splash10-08p1-0900000000-f63aecabe956d27f5372
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  95.086500 344.000000 264
  97.101600 633.000000 486
  100.076000 421.000000 324
  107.085600 582.000000 447
  109.101200 571.000000 439
  111.080600 786.000000 604
  114.091400 1245.000000 957
  121.101100 1300.000000 999
  123.116700 334.000000 257
  125.096200 697.000000 536
  128.107000 553.000000 425
  135.116700 1164.000000 894
  139.111700 421.000000 324
  149.132500 618.000000 475
  163.148400 274.000000 211
  296.331500 235.000000 181
//