ACCESSION: MSBNK-Fiocruz-FIO00785
RECORD_TITLE: Myriocin-12-en; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-4_01_1563.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 40 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$SPLASH: splash10-0j5l-0900000000-253a6f0fb817c55930cb
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  85.099400 533.000000 240
  90.055500 253.000000 114
  91.054100 189.000000 85
  93.070200 419.000000 189
  94.065600 247.000000 111
  95.084900 409.000000 184
  100.038500 215.000000 97
  104.034200 2111.000000 950
  105.070100 254.000000 114
  106.065600 196.000000 88
  107.085700 342.000000 154
  108.081600 173.000000 78
  109.101700 196.000000 88
  110.060500 248.000000 112
  112.075900 173.000000 78
  113.096500 2220.000000 999
  114.100600 152.000000 68
  117.070300 283.000000 127
  118.050800 336.000000 151
  119.085700 1004.000000 452
  120.081800 261.000000 117
  121.101500 489.000000 220
  122.060800 169.000000 76
  123.117500 335.000000 151
  124.076500 169.000000 76
  126.055800 378.000000 170
  129.069900 262.000000 118
  131.086100 585.000000 263
  132.082200 203.000000 91
  133.101800 881.000000 396
  134.097100 230.000000 104
  135.117200 779.000000 351
  136.113500 177.000000 80
  137.096400 270.000000 122
  138.055700 192.000000 86
  141.128100 1217.000000 548
  143.085700 225.000000 101
  145.101800 463.000000 208
  146.097100 267.000000 120
  147.117400 285.000000 128
  148.112500 220.000000 99
  149.096800 251.000000 113
  155.086100 201.000000 90
  157.101400 282.000000 127
  159.116600 251.000000 113
  160.112200 376.000000 169
  161.095800 145.000000 65
  162.127900 182.000000 82
  165.127400 339.000000 153
  167.143900 360.000000 162
  171.116600 225.000000 101
  172.112200 251.000000 113
  173.096900 185.000000 83
  174.127900 368.000000 166
  175.113300 155.000000 70
  176.143300 155.000000 70
  186.127500 126.000000 57
  188.143600 235.000000 106
  190.122700 208.000000 94
  193.158500 119.000000 54
  195.174500 126.000000 57
  206.153800 178.000000 80
  207.174300 142.000000 64
  221.190000 166.000000 75
  247.205700 135.000000 61
  288.231800 211.000000 95
  290.247900 214.000000 96
  300.232500 293.000000 132
  302.248300 269.000000 121
  318.243500 559.000000 252
  319.247900 109.000000 49
//