ACCESSION: MSBNK-Fiocruz-FIO00784
RECORD_TITLE: Myriocin-12-en; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_1-4_01_1562.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 30 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$SPLASH: splash10-0j5i-0924000000-9199747168f3b31290e7
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  85.099900 727.000000 103
  90.054500 658.000000 93
  91.054000 124.000000 17
  93.070200 168.000000 24
  94.065800 129.000000 18
  95.085600 300.000000 42
  98.059700 152.000000 21
  100.038700 201.000000 28
  104.034400 2696.000000 380
  105.070200 134.000000 19
  107.086000 303.000000 43
  109.100900 171.000000 24
  110.061000 206.000000 29
  111.081200 137.000000 19
  112.076600 175.000000 25
  113.096500 7085.000000 999
  114.099900 493.000000 70
  117.069900 126.000000 18
  118.050000 499.000000 70
  119.086000 977.000000 138
  120.082900 136.000000 19
  121.101600 511.000000 72
  123.117100 263.000000 37
  124.076100 100.000000 14
  125.024300 131.000000 18
  126.055400 496.000000 70
  129.070700 157.000000 22
  131.086400 434.000000 61
  133.101700 1515.000000 214
  134.045400 299.000000 42
  135.117400 2222.000000 313
  136.115200 194.000000 27
  137.096300 404.000000 57
  138.055000 165.000000 23
  139.039400 132.000000 19
  141.127900 1178.000000 166
  142.131200 101.000000 14
  143.085800 121.000000 17
  145.101600 437.000000 62
  146.045100 283.000000 40
  147.116600 316.000000 45
  148.113200 218.000000 31
  149.096700 400.000000 56
  149.132900 338.000000 48
  151.112800 184.000000 26
  153.127900 111.000000 16
  155.086200 143.000000 20
  157.101700 350.000000 49
  159.117100 353.000000 50
  160.112500 281.000000 40
  161.132500 141.000000 20
  162.128000 177.000000 25
  163.111300 145.000000 20
  164.055200 118.000000 17
  165.127600 283.000000 40
  167.143100 372.000000 52
  169.101000 105.000000 15
  171.117100 383.000000 54
  172.111900 258.000000 36
  173.096100 170.000000 24
  173.132200 279.000000 39
  174.128100 591.000000 83
  175.112100 256.000000 36
  176.142800 125.000000 18
  181.158500 120.000000 17
  186.127800 155.000000 22
  187.112000 265.000000 37
  188.143300 501.000000 71
  189.127400 231.000000 33
  190.123100 303.000000 43
  191.143400 156.000000 22
  192.137800 216.000000 30
  193.159100 171.000000 24
  195.173700 208.000000 29
  199.111400 158.000000 22
  201.090500 165.000000 23
  203.179000 288.000000 41
  204.138100 156.000000 22
  205.122600 186.000000 26
  206.154200 368.000000 52
  207.174200 213.000000 30
  208.169700 211.000000 30
  209.190100 203.000000 29
  216.137900 108.000000 15
  217.195100 151.000000 21
  219.210600 514.000000 72
  221.189600 452.000000 64
  224.165200 126.000000 18
  229.194700 325.000000 46
  234.148500 113.000000 16
  239.200500 140.000000 20
  243.210200 125.000000 18
  247.205700 873.000000 123
  248.208800 158.000000 22
  252.158800 105.000000 15
  261.221800 104.000000 15
  264.231500 193.000000 27
  265.216200 2338.000000 330
  266.219600 403.000000 57
  270.169600 212.000000 30
  272.236900 113.000000 16
  276.232000 106.000000 15
  288.232200 487.000000 69
  290.248000 421.000000 59
  292.263500 173.000000 24
  298.216700 117.000000 16
  300.232300 880.000000 124
  301.236400 212.000000 30
  302.248400 1185.000000 167
  303.251000 215.000000 30
  306.243100 249.000000 35
  316.227200 395.000000 56
  318.243100 3585.000000 505
  319.246400 745.000000 105
  320.258400 1071.000000 151
  321.261500 220.000000 31
  328.227200 196.000000 28
  329.211700 166.000000 23
  334.238800 194.000000 27
  336.253700 1346.000000 190
  337.256500 294.000000 41
  346.237600 346.000000 49
  347.222500 105.000000 15
  354.264700 483.000000 68
  364.248300 600.000000 85
  365.252100 129.000000 18
  382.259300 2555.000000 360
  383.262300 550.000000 78
  384.267700 136.000000 19
  400.269800 2449.000000 345
  401.273300 533.000000 75
//