ACCESSION: MSBNK-Fiocruz-FIO00530
RECORD_TITLE: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 245.153800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0690000000-26fcd689f103a8e63b6a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  95.085300 496.000000 20
  99.081000 331.000000 13
  105.071500 379.000000 15
  107.086600 361.000000 14
  109.101700 360.000000 14
  113.096900 719.000000 29
  117.070300 441.000000 18
  119.086300 509.000000 20
  121.101900 732.000000 29
  123.118000 715.000000 29
  129.070000 276.000000 11
  131.086300 988.000000 39
  133.102000 1069.000000 43
  135.116600 429.000000 17
  137.061500 277.000000 11
  139.040100 269.000000 11
  141.055700 284.000000 11
  143.085900 389.000000 16
  145.102000 631.000000 25
  147.117100 455.000000 18
  149.060000 1324.000000 53
  151.075800 2860.000000 114
  152.079000 276.000000 11
  157.101500 680.000000 27
  159.117200 2252.000000 90
  160.122500 407.000000 16
  161.060500 871.000000 35
  161.133100 647.000000 26
  163.148700 6580.000000 263
  164.152300 593.000000 24
  165.091500 677.000000 27
  167.070700 833.000000 33
  171.116800 551.000000 22
  173.132800 857.000000 34
  175.075900 1221.000000 49
  177.091100 459.000000 18
  179.088500 363.000000 15
  181.086200 324.000000 13
  183.117100 605.000000 24
  185.080900 468.000000 19
  185.132700 2352.000000 94
  189.091200 1192.000000 48
  193.087100 268.000000 11
  199.148200 8133.000000 325
  200.151500 1251.000000 50
  201.162900 541.000000 22
  203.106600 669.000000 27
  209.132700 711.000000 28
  217.158600 3480.000000 139
  218.162500 431.000000 17
  219.138300 491.000000 20
  227.143200 3947.000000 158
  228.146200 665.000000 27
  235.169000 579.000000 23
  245.153800 25009.000000 999
  246.157000 4204.000000 168
  247.159700 368.000000 15
  263.164500 9004.000000 360
  264.168100 1399.000000 56
  281.174900 7000.000000 280
  282.178300 1117.000000 45
//