ACCESSION: MSBNK-Fiocruz-FIO00776
RECORD_TITLE: Myriocin; 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] CBA29_Myriocin_pos_40eV_1-3_01_1559.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 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$SPLASH: splash10-0uk9-1912000000-ebfc84ba4b3abf6dc5cb
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  85.099600 656.000000 160
  90.055100 316.000000 77
  91.053400 186.000000 45
  93.070100 506.000000 123
  94.065500 275.000000 67
  95.085600 610.000000 148
  96.081300 135.000000 33
  97.065400 266.000000 65
  98.059700 222.000000 54
  100.039300 374.000000 91
  101.023800 106.000000 26
  104.034500 4107.000000 999
  105.070100 378.000000 92
  106.065700 173.000000 42
  107.086300 442.000000 108
  108.081400 319.000000 78
  109.101300 514.000000 125
  110.060400 209.000000 51
  111.080800 117.000000 28
  112.076200 123.000000 30
  113.096500 3318.000000 807
  114.100300 292.000000 71
  116.035000 101.000000 25
  117.070300 331.000000 81
  118.050000 367.000000 89
  119.086000 638.000000 155
  120.081200 283.000000 69
  121.101500 2407.000000 585
  122.099000 260.000000 63
  123.045100 131.000000 32
  123.117000 225.000000 55
  124.076900 178.000000 43
  125.023500 181.000000 44
  126.055100 292.000000 71
  129.070300 249.000000 61
  131.085900 404.000000 98
  132.081100 111.000000 27
  133.101700 1067.000000 260
  134.045100 322.000000 78
  135.044900 116.000000 28
  135.117200 764.000000 186
  136.112800 127.000000 31
  137.133300 124.000000 30
  138.055500 180.000000 44
  141.127900 463.000000 113
  143.085800 155.000000 38
  145.101400 567.000000 138
  146.097500 152.000000 37
  147.117200 719.000000 175
  148.113300 141.000000 34
  149.133100 377.000000 92
  151.148800 119.000000 29
  155.143500 371.000000 90
  157.101400 566.000000 138
  159.117000 506.000000 123
  160.112900 114.000000 28
  161.132400 335.000000 81
  162.127900 226.000000 55
  163.148100 113.000000 27
  167.142800 143.000000 35
  169.158700 167.000000 41
  171.117000 160.000000 39
  173.096600 168.000000 41
  174.127400 207.000000 50
  175.111800 183.000000 45
  176.144200 116.000000 28
  181.159000 221.000000 54
  185.096300 195.000000 47
  231.210500 395.000000 96
  264.231600 137.000000 33
  266.247700 762.000000 185
  267.250400 106.000000 26
  272.237500 152.000000 37
  276.232600 150.000000 36
  278.247600 240.000000 58
  280.263200 220.000000 54
  290.247800 1594.000000 388
  291.251400 290.000000 71
  292.263100 929.000000 226
  293.266900 157.000000 38
  294.278800 345.000000 84
  302.247800 1167.000000 284
  303.251400 318.000000 77
  304.263400 1427.000000 347
  305.267100 288.000000 70
  308.257800 277.000000 67
  318.242500 442.000000 108
  320.258700 1406.000000 342
  321.262000 290.000000 71
  322.273300 396.000000 96
  330.242600 166.000000 40
  338.268800 318.000000 77
  348.252700 124.000000 30
//