ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000048
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society
CH$NAME: Biochanin_A
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.06848
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
CH$LINK: PUBCHEM
CID:5280373
CH$LINK: INCHIKEY
WUADCCWRTIWANL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1022394
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 964.069 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 285.07576
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fki-0390000000-bc80103924dd60e70be7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
76.268471 11657.47168 2
79.834549 10168.960938 2
91.583199 9515.370117 2
95.049026 30213.839844 5
96.019882 11611.605469 2
100.228333 12493.514648 2
103.053787 38698.210938 7
107.049034 56693.828125 10
110.143875 13374.960938 2
112.504944 10484.873047 2
118.0411 70980.335938 13
119.658684 11351.460938 2
121.028343 80541.125 14
122.714119 9149.020508 2
123.043884 1936060.75 344
124.015198 266452.84375 47
131.048874 50949.34375 9
133.064285 17016.806641 3
135.043915 11486.025391 2
139.038956 135084.6875 24
147.044128 56536.148438 10
149.0233 1176984.875 209
150.90477 12028.325195 2
151.039719 19515.632812 3
151.805481 13907.546875 2
152.010239 2710113.5 482
153.017944 672401.375 119
159.043427 27242.630859 5
163.038742 126714.3125 23
165.018616 12005.058594 2
167.033615 66566.226562 12
167.242722 10545.28125 2
168.579346 11035.444336 2
170.021667 33011.894531 6
173.059296 41160.039062 7
179.033752 772731.6875 137
183.080185 25991.140625 5
185.059738 28437.732422 5
187.075455 41215.65625 7
191.034103 19940.466797 4
192.041611 57103.828125 10
197.059631 90631.8125 16
199.075104 34926.175781 6
201.054291 137805.640625 24
211.075851 55666.335938 10
214.061523 14670.90332 3
214.840103 14240.304688 3
215.070175 132755.234375 24
217.083847 19189.724609 3
219.513931 9855.322266 2
220.565308 16064.642578 3
225.054321 44619.101562 8
226.062103 20401.396484 4
228.937332 17079.900391 3
229.085968 2841883.25 505
239.070389 65166.378906 12
242.057526 192808.53125 34
243.066559 44751.578125 8
252.041946 838476.125 149
252.608414 16143.299805 3
252.873901 14544.827148 3
253.049622 2979569.5 529
255.065231 224378.953125 40
257.080719 464663.21875 83
267.065338 66673.179688 12
269.044617 1389849.625 247
269.564758 24450.421875 4
269.861603 31033.962891 6
270.052338 5622788.5 999
270.541473 22514.787109 4
271.05481 19872.275391 4
284.48175 9618.850586 2
284.869781 15116.870117 3
285.075684 3397930.75 604
286.078949 1781978.375 317
//
