ACCESSION: MSBNK-Fiocruz-FIO00786
RECORD_TITLE: Myriocin-12-en; 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] CBA30_Myriocin-12-en_pos_50eV_1-4_01_1564.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 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$SPLASH: splash10-0uec-1900000000-919c23595f7ec2350b86
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  85.099700 187.000000 133
  90.055400 125.000000 89
  91.054100 322.000000 230
  93.069300 421.000000 300
  94.065200 178.000000 127
  95.085200 302.000000 215
  98.060000 109.000000 78
  100.039100 185.000000 132
  104.034300 1401.000000 999
  105.069700 306.000000 218
  106.066000 354.000000 252
  107.085400 206.000000 147
  108.081800 173.000000 123
  109.099400 109.000000 78
  110.060700 249.000000 178
  113.096500 381.000000 272
  117.070300 244.000000 174
  118.066000 145.000000 103
  119.085600 588.000000 419
  120.080900 249.000000 178
  121.101400 270.000000 193
  123.116500 120.000000 86
  126.055400 156.000000 111
  129.070000 236.000000 168
  131.085700 447.000000 319
  132.081400 197.000000 140
  133.101400 329.000000 235
  134.096800 220.000000 157
  135.116800 234.000000 167
  137.096900 155.000000 111
  138.055900 113.000000 81
  141.127500 425.000000 303
  143.086000 183.000000 130
  145.101700 307.000000 219
  146.096600 221.000000 158
  147.117500 148.000000 106
  148.112600 138.000000 98
  155.086300 124.000000 88
  157.100600 127.000000 91
  159.117300 131.000000 93
  160.111900 227.000000 162
  165.127600 197.000000 140
  172.111900 146.000000 104
  174.127800 126.000000 90
//