ACCESSION: MSBNK-Fiocruz-FIO00532
RECORD_TITLE: Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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 131.085800
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0apl-0900000000-9f00d73c0383aa47680a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
81.069500 330.000000 100
91.054600 592.000000 179
93.070400 630.000000 190
95.085500 1450.000000 438
99.008100 458.000000 138
101.024000 608.000000 184
105.070100 1710.000000 517
106.073700 188.000000 57
107.085800 1060.000000 320
109.101500 672.000000 203
111.044800 308.000000 93
113.060500 486.000000 147
115.054500 188.000000 57
117.070400 2553.000000 771
118.073800 304.000000 92
119.085800 2200.000000 665
120.088600 166.000000 50
121.101100 1140.000000 344
123.044200 314.000000 95
123.117700 510.000000 154
128.062400 298.000000 90
129.069900 1926.000000 582
130.074900 326.000000 99
131.085800 3306.000000 999
132.090100 334.000000 101
133.101700 1660.000000 502
134.108000 282.000000 85
135.080700 350.000000 106
137.060900 236.000000 71
139.038700 512.000000 155
141.055100 258.000000 78
142.078200 294.000000 89
143.085700 3020.000000 913
144.090700 436.000000 132
145.101200 1636.000000 494
146.105400 234.000000 71
147.080500 852.000000 257
149.059700 1008.000000 305
149.132300 214.000000 65
150.063600 148.000000 45
151.075400 802.000000 242
152.079500 122.000000 37
153.069800 120.000000 36
154.853300 108.000000 33
155.085000 212.000000 64
157.100900 1992.000000 602
158.105800 296.000000 89
159.116900 1854.000000 560
160.124100 968.000000 293
161.059900 610.000000 184
163.148200 1782.000000 538
164.151400 128.000000 39
165.090500 162.000000 49
167.070200 300.000000 91
169.100800 114.000000 34
170.107600 268.000000 81
171.116300 802.000000 242
173.132100 460.000000 139
175.075100 780.000000 236
175.146600 144.000000 44
176.077800 110.000000 33
177.091100 174.000000 53
181.101100 298.000000 90
183.116300 230.000000 70
184.123800 114.000000 34
185.131700 1156.000000 349
186.135600 206.000000 62
189.090900 626.000000 189
189.163400 284.000000 86
190.095700 170.000000 51
191.069600 114.000000 34
197.131500 100.000000 30
199.147200 1666.000000 503
200.151800 284.000000 86
201.126800 114.000000 34
203.105900 256.000000 77
217.158100 360.000000 109
227.141800 194.000000 59
245.153700 268.000000 81
949.747800 112.000000 34
971.342600 102.000000 31
998.565700 100.000000 30
//
