ACCESSION: MSBNK-Fiocruz-FIO00773
RECORD_TITLE: Myriocin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2014.10.14)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA29_Myriocin_pos_10eV_1-3_01_1546.txt

CH$NAME: Myriocin
CH$COMPOUND_CLASS: Natural Product; Lipids
CH$FORMULA: C₂₁H₃₉NO₆
CH$EXACT_MASS: 401.27774
CH$SMILES: CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(O)=O
CH$IUPAC: InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
CH$LINK: CAS 35891-70-4
CH$LINK: CHEMSPIDER 4942874
CH$LINK: KEGG C19914
CH$LINK: KNAPSACK C00016936
CH$LINK: PUBCHEM 135626380
CH$LINK: INCHIKEY ZZIKIHCNFWXKDY-GNTQXERDSA-N
CH$LINK: COMPTOX DTXSID9046360

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 10 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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/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++ 2.7.2

PK$SPLASH: splash10-0udi-0000900000-c69ef109def71fbf316c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  402.285600 189163.000000 999
  403.288900 35080.000000 185
  404.291700 4959.000000 26
//