ACCESSION: MSBNK-Fiocruz-FIO00777
RECORD_TITLE: Myriocin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-3_01_1560.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 50 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$SPLASH: splash10-0uk9-1900000000-cb634244b43e1b0ad3fe
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  72.041400 109.000000 52
  85.099700 346.000000 166
  88.039600 115.000000 55
  90.055500 131.000000 63
  91.053700 267.000000 128
  93.069700 493.000000 236
  94.065700 423.000000 203
  95.085500 502.000000 241
  96.082000 138.000000 66
  97.065400 169.000000 81
  98.059900 179.000000 86
  100.039400 422.000000 202
  104.034900 2084.000000 999
  105.070200 440.000000 211
  106.065800 228.000000 109
  107.086500 417.000000 200
  108.081200 412.000000 197
  109.101800 364.000000 174
  110.060500 188.000000 90
  112.076000 114.000000 55
  113.096700 880.000000 422
  117.070400 331.000000 159
  118.051700 208.000000 100
  119.086200 663.000000 318
  120.081500 354.000000 170
  121.101900 1216.000000 583
  122.097800 238.000000 114
  123.080600 128.000000 61
  124.076100 165.000000 79
  126.055900 199.000000 95
  128.061800 114.000000 55
  129.070700 330.000000 158
  131.086300 381.000000 183
  132.082600 152.000000 73
  133.101800 549.000000 263
  134.097400 231.000000 111
  135.117400 342.000000 164
  141.128100 189.000000 91
  142.078300 127.000000 61
  143.086500 163.000000 78
  145.101700 480.000000 230
  146.097600 133.000000 64
  147.117100 249.000000 119
  148.112800 119.000000 57
  155.143600 157.000000 75
  157.101400 319.000000 153
  159.117000 184.000000 88
  160.113200 102.000000 49
  162.128400 159.000000 76
  174.128400 134.000000 64
  266.248100 119.000000 57
  290.248600 337.000000 162
  292.263600 185.000000 89
  302.248700 229.000000 110
  304.263600 225.000000 108
//