ACCESSION: MSBNK-Fiocruz-FIO00783
RECORD_TITLE: Myriocin-12-en; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CBA30_Myriocin-12-en_pos_20eV_1-4_01_1561.txt

CH$NAME: Myriocin-12-en
CH$COMPOUND_CLASS: Natural Product; Lipids
CH$FORMULA: C₂₁H₃₇NO₆
CH$EXACT_MASS: 399.26209
CH$SMILES: CCCCCCC(=O)C=CCCCCC=CC[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
CH$IUPAC: InChI=1S/C21H37NO6/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/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/b12-9+,14-11+/t18-,19+,21+/m1/s1
CH$LINK: INCHIKEY AHRPEPPVBKPDJQ-LEBSLOHFSA-N

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 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$SPLASH: splash10-0udi-0004900000-2b6f17ead300a566b6dc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  104.034200 1123.000000 14
  113.096500 3068.000000 38
  135.117500 1134.000000 14
  265.216300 6716.000000 84
  266.219500 1085.000000 14
  318.243000 3533.000000 44
  320.258200 1416.000000 18
  336.253800 1865.000000 23
  354.264500 3164.000000 40
  364.248500 1677.000000 21
  382.259400 29647.000000 371
  383.262700 5832.000000 73
  384.266900 962.000000 12
  400.270100 79824.000000 999
  401.273400 15368.000000 192
  402.276600 2580.000000 32
//