ACCESSION: MSBNK-Fiocruz-FIO00533
RECORD_TITLE: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$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$FOCUSED_ION: BASE_PEAK 117.070700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-067i-0900000000-37cc777701aff2e1ed2b
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  79.052400 196.000000 60
  81.068400 362.000000 111
  91.054400 678.000000 208
  93.069800 712.000000 219
  95.085800 1044.000000 321
  99.007700 414.000000 127
  101.024400 380.000000 117
  103.055600 230.000000 71
  105.036600 204.000000 63
  105.070500 3108.000000 954
  106.075000 172.000000 53
  107.086200 684.000000 210
  109.101900 342.000000 105
  111.081700 146.000000 45
  113.060900 506.000000 155
  115.055100 632.000000 194
  116.061600 242.000000 74
  117.070700 3254.000000 999
  118.074700 386.000000 119
  119.086500 1804.000000 554
  120.090500 242.000000 74
  121.101500 1196.000000 367
  123.117000 416.000000 128
  128.062500 980.000000 301
  129.070400 2468.000000 758
  130.075700 346.000000 106
  131.086200 2430.000000 746
  132.090200 440.000000 135
  133.065600 1128.000000 346
  134.106200 132.000000 41
  135.081200 346.000000 106
  137.061500 132.000000 41
  139.039500 254.000000 78
  141.071200 348.000000 107
  142.078100 540.000000 166
  143.086100 1964.000000 603
  144.091300 326.000000 100
  145.101400 1114.000000 342
  146.104900 172.000000 53
  147.081000 662.000000 203
  149.059800 238.000000 73
  151.075700 312.000000 96
  152.064700 104.000000 32
  153.070000 114.000000 35
  155.087000 426.000000 131
  156.092100 244.000000 75
  157.101700 1346.000000 413
  158.105300 370.000000 114
  159.117500 586.000000 180
  160.124200 174.000000 53
  161.060200 286.000000 88
  163.149000 322.000000 99
  167.085300 126.000000 39
  169.101500 146.000000 45
  170.108800 238.000000 73
  171.080600 192.000000 59
  171.116600 476.000000 146
  172.085200 112.000000 34
  175.075500 120.000000 37
  176.078000 132.000000 41
  179.089500 100.000000 31
  185.131900 326.000000 100
  189.090200 120.000000 37
  199.148500 246.000000 76
//