ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000012
RECORD_TITLE: Genistein; 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$NAME: Genistein
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022308

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$CHROMATOGRAPHY: RETENTION_TIME 785.308 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 271.06010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0390000000-f5674c252eb8da406041
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  77.521111 3823.313965 1
  78.692749 3573.041748 1
  91.05365 8486.751953 3
  108.7789 3695.972656 1
  111.007736 15028.342773 5
  119.049088 13069.316406 4
  119.676193 4390.27002 1
  121.028122 33189.914062 11
  127.229187 4013.55127 1
  131.049301 13812.005859 4
  133.028564 38413.589844 12
  141.070236 8235.228516 3
  145.028427 290012.40625 92
  147.044373 16278.712891 5
  149.023407 435039.59375 138
  152.805466 4709.163574 1
  153.018173 1546466.25 492
  153.22908 4444.370117 1
  153.852325 4549.98877 1
  154.02179 13418.943359 4
  157.064499 5521.115723 2
  159.043961 301574.03125 96
  161.061539 5212.94873 2
  165.018311 74587.914062 24
  169.064911 38618.972656 12
  173.059448 31936.402344 10
  175.074829 9613.973633 3
  177.018478 8869.182617 3
  181.064911 21034.308594 7
  183.045517 8094.291016 3
  185.060532 13564.985352 4
  187.039154 89534.703125 28
  188.454056 3978.934082 1
  194.698883 3908.982666 1
  197.059875 103718.367188 33
  198.639282 4302.835938 1
  199.076126 6956.023926 2
  200.045822 4226.131836 1
  201.054672 26516.28125 8
  203.070404 17362.984375 6
  211.038818 4265.240723 1
  214.859253 4086.343506 1
  215.070541 1173289.25 373
  215.425659 4763.95752 2
  215.731735 3541.504395 1
  216.073303 18391.451172 6
  220.560745 4580.327637 1
  225.054962 165469.765625 53
  227.070633 36892.304688 12
  229.049622 21714.191406 7
  243.065567 867412.6875 276
  244.068924 16022.901367 5
  252.877167 4542.735352 1
  253.04985 541404.0 172
  254.054169 18149.269531 6
  270.415527 3907.910156 1
  270.55954 11323.293945 4
  270.866547 18067.03125 6
  271.060547 3141893.75 999
  271.559753 5603.973145 2
  271.736511 5294.725098 2
  271.868958 14685.376953 5
  272.063477 2519256.75 801
  272.260498 9162.535156 3
//