ACCESSION: MSBNK-Fiocruz-FIO00788
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_neg_20eV_1-4_01_1592.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 NEGATIVE
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$SPLASH: splash10-0002-0009000000-46b783de577f3bb0f6f7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  86.025000 355.000000 18
  104.035900 2044.000000 105
  332.223200 2343.000000 121
  333.227200 604.000000 31
  350.234000 1205.000000 62
  351.237300 243.000000 13
  368.244400 594.000000 31
  398.255600 19390.000000 999
  399.258700 4987.000000 257
  400.262400 775.000000 40
//