ACCESSION: MSBNK-Fiocruz-FIO00883
RECORD_TITLE: Erucamide; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 20 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$SPLASH: splash10-000i-0829000000-312f1e809a0d21013ab1
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  95.086100 378.000000 13
  97.102000 848.000000 29
  100.076100 379.000000 13
  109.101200 1446.000000 49
  111.116800 2450.000000 83
  114.091400 2964.000000 101
  121.101200 1670.000000 57
  123.116800 1891.000000 64
  125.132500 2006.000000 68
  128.107000 3306.000000 112
  135.116800 3294.000000 112
  136.120300 386.000000 13
  137.132400 1270.000000 43
  139.111700 2041.000000 69
  142.122700 3518.000000 120
  149.132500 3545.000000 121
  150.136000 443.000000 15
  151.148100 885.000000 30
  153.127400 1699.000000 58
  156.138400 3199.000000 109
  163.148300 2432.000000 83
  165.164100 535.000000 18
  167.143200 1365.000000 46
  170.154200 2582.000000 88
  177.164100 1464.000000 50
  179.179600 410.000000 14
  181.159000 994.000000 34
  184.169900 2289.000000 78
  191.179800 1125.000000 38
  195.174600 763.000000 26
  198.185600 2072.000000 70
  205.195300 1065.000000 36
  207.211100 479.000000 16
  209.190200 768.000000 26
  212.201100 1919.000000 65
  219.211200 785.000000 27
  221.226800 432.000000 15
  223.205900 670.000000 23
  226.216900 2006.000000 68
  227.220100 309.000000 11
  233.226700 829.000000 28
  237.221700 662.000000 23
  240.232600 1706.000000 58
  247.242400 757.000000 26
  251.237300 565.000000 19
  254.248100 1434.000000 49
  261.258000 367.000000 12
  265.253000 518.000000 18
  268.264100 1464.000000 50
  279.268300 295.000000 10
  282.279500 1249.000000 42
  296.294900 696.000000 24
  303.305000 6912.000000 235
  304.308600 1582.000000 54
  321.315700 9509.000000 323
  322.319300 2231.000000 76
  323.322200 300.000000 10
  338.342300 29368.000000 999
  339.345700 6854.000000 233
  340.348700 775.000000 26
//