MassBank Record: MSBNK-Fiocruz-FIO00885
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
//