ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000047
RECORD_TITLE: Biochanin_A; LC-ESI-ITFT; MS2; CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$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 963.779 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$SPLASH: splash10-0079-0290000000-dacef9ef84820ca0f71b
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
79.054626 10785.223633 1
80.396629 9940.148438 1
80.646858 10144.511719 1
81.370216 9379.896484 1
95.048729 21004.316406 2
103.053696 26585.417969 3
107.049088 55967.945312 5
118.040993 54886.371094 5
121.028206 74997.273438 7
122.274773 9056.75 1
123.043831 1667538.75 161
124.015152 234261.15625 23
131.048798 44862.308594 4
133.064133 22904.677734 2
135.04454 17949.570312 2
139.038696 135195.5625 13
147.044159 43697.789062 4
149.023209 988869.875 95
152.010178 2363842.0 228
153.017914 562082.5 54
159.04425 22723.869141 2
161.098709 12658.741211 1
163.038757 103228.820312 10
165.015991 13294.999023 1
167.032944 66092.046875 6
169.064178 12409.983398 1
170.021103 25407.345703 2
173.059692 44166.238281 4
179.033585 629840.625 61
183.079788 18548.671875 2
187.075714 32466.273438 3
192.041901 45091.953125 4
197.060013 69306.648438 7
199.074921 36706.308594 4
201.054688 120468.445312 12
211.075516 43889.5 4
214.061249 12823.404297 1
215.069824 101497.203125 10
217.085159 13919.807617 1
225.053864 29183.832031 3
229.085831 2430174.5 235
239.070312 55370.355469 5
242.057465 158513.671875 15
243.06572 36877.085938 4
252.041718 737368.5625 71
252.604919 15106.930664 1
253.049515 2531446.5 244
255.065262 206497.796875 20
257.080627 405307.53125 39
261.7612 9612.703125 1
261.869904 10352.557617 1
267.065063 51780.988281 5
269.044586 1201419.875 116
269.563995 20308.5625 2
269.860046 28376.929688 3
270.052307 4822964.0 465
270.247955 16175.787109 2
271.055664 20538.634766 2
284.293365 11512.691406 1
284.543274 41571.929688 4
284.728546 27955.917969 3
284.866699 60273.679688 6
285.075531 10352085.0 999
285.285645 42537.191406 4
285.606903 34579.8125 3
285.869934 15230.591797 1
286.078552 2308825.0 223
//
