ACCESSION: MSBNK-Fiocruz-FIO00531
RECORD_TITLE: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
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] CB245_Brefeldin-A_pos_20eV_isCID-10eV_rep000008.txt

CH$NAME: Brefeldin-A
CH$COMPOUND_CLASS: Natural Product; Fatty acyl
CH$FORMULA: C₁₆H₂₄O₄
CH$EXACT_MASS: 280.16746
CH$SMILES: C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
CH$IUPAC: InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
CH$LINK: CAS 20350-15-6
CH$LINK: CHEMSPIDER 4449949
CH$LINK: PUBCHEM CID:5287620
CH$LINK: INCHIKEY KQNZDYYTLMIZCT-KQPMLPITSA-N
CH$LINK: COMPTOX DTXSID00880041

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 20 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 199.147900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-0910000000-48bba1e8fddfa4fa6c0e
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  91.055900 256.000000 52
  93.069400 320.000000 66
  95.085600 958.000000 196
  99.008100 246.000000 50
  101.023000 320.000000 66
  105.070100 798.000000 164
  107.086100 684.000000 140
  109.101900 694.000000 142
  111.044300 210.000000 43
  113.060100 282.000000 58
  117.070300 1316.000000 270
  119.086800 1118.000000 229
  121.101700 1428.000000 293
  123.044000 442.000000 91
  123.117700 738.000000 151
  125.060200 184.000000 38
  129.070500 970.000000 199
  131.085700 1492.000000 306
  132.089000 200.000000 41
  133.065100 1578.000000 323
  134.106900 184.000000 38
  135.117200 516.000000 106
  137.059100 334.000000 68
  139.039300 588.000000 121
  141.055400 242.000000 50
  143.085500 1266.000000 259
  144.090200 210.000000 43
  145.101400 1404.000000 288
  146.106600 168.000000 34
  147.081200 932.000000 191
  149.059900 1356.000000 278
  149.132700 316.000000 65
  151.076000 1852.000000 380
  157.101000 1848.000000 379
  158.104800 178.000000 36
  159.117000 3254.000000 667
  160.123500 950.000000 195
  161.060300 786.000000 161
  161.131600 504.000000 103
  163.075500 1124.000000 230
  163.148400 2436.000000 499
  164.151900 282.000000 58
  165.091200 384.000000 79
  167.070100 548.000000 112
  171.116000 838.000000 172
  172.120500 116.000000 24
  173.131600 722.000000 148
  175.075800 1276.000000 262
  175.147800 234.000000 48
  176.078400 158.000000 32
  177.090600 558.000000 114
  178.095100 112.000000 23
  179.071100 240.000000 49
  181.088600 152.000000 31
  183.117100 456.000000 93
  185.131900 1814.000000 372
  186.136000 326.000000 67
  187.112900 118.000000 24
  189.090700 1208.000000 248
  189.163400 528.000000 108
  190.094200 216.000000 44
  191.088400 110.000000 23
  193.084300 194.000000 40
  197.132700 134.000000 27
  199.147900 4874.000000 999
  200.150700 634.000000 130
  201.162800 298.000000 61
  203.106700 790.000000 162
  209.132900 364.000000 75
  217.158200 856.000000 175
  218.162700 170.000000 35
  219.136400 162.000000 33
  227.142700 1230.000000 252
  228.145000 118.000000 24
  235.169500 166.000000 34
  245.153400 3166.000000 649
  246.157100 542.000000 111
  247.156800 102.000000 21
  263.163500 314.000000 64
//