ACCESSION: MSBNK-Fiocruz-FIO00534
RECORD_TITLE: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 128.062800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0693-1900000000-7390a4c474722fafb849
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  79.052400 297.000000 108
  81.067600 197.000000 72
  91.054500 1448.000000 529
  92.055300 172.000000 63
  93.069500 561.000000 205
  95.085100 627.000000 229
  99.008300 365.000000 133
  101.023700 503.000000 184
  103.055500 623.000000 227
  104.061200 171.000000 62
  105.070400 2572.000000 939
  106.075000 259.000000 95
  107.086700 607.000000 222
  109.102800 253.000000 92
  113.060300 420.000000 153
  115.054600 1345.000000 491
  116.061600 331.000000 121
  117.070300 2414.000000 881
  118.075100 400.000000 146
  119.086300 1104.000000 403
  121.102100 319.000000 116
  128.062800 2736.000000 999
  129.070200 1936.000000 707
  130.076600 496.000000 181
  131.085800 1576.000000 575
  132.090200 224.000000 82
  133.065200 399.000000 146
  135.045200 141.000000 51
  141.070700 637.000000 233
  142.078300 893.000000 326
  143.085800 1043.000000 381
  144.091000 220.000000 80
  145.101700 560.000000 204
  147.081700 199.000000 73
  149.059900 145.000000 53
  152.062900 159.000000 58
  153.070300 131.000000 48
  155.061100 712.000000 260
  156.092700 101.000000 37
  157.101600 488.000000 178
  159.116700 184.000000 67
  161.096200 104.000000 38
  167.085900 116.000000 42
  169.101500 233.000000 85
  171.116800 205.000000 75
//