ACCESSION: MSBNK-BS-BS003012
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.31)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Chrysin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: CAS 480-40-0
CH$LINK: COMPTOX DTXSID1022396
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281607

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.46
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 836.256 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 253.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0fr6-0900000000-eee4ea35750adc10ef1b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  101.0413 400 400
  107.0154 340 340
  108.0198 25 25
  115.0573 179 179
  117.0357 82 82
  119.0523 647 647
  120.0252 24 24
  120.0553 39 39
  121.0330 66 66
  127.0577 21 21
  139.0571 26 26
  141.0353 40 40
  141.0724 18 18
  143.0527 999 999
  144.0555 83 83
  145.0319 465 465
  146.0348 26 26
  148.0184 22 22
  151.0070 112 112
  151.0597 20 20
  153.0721 42 42
  155.0532 55 55
  156.0543 18 18
  157.0691 47 47
  165.0745 101 101
  167.0556 84 84
  169.0336 23 23
  169.0736 20 20
  180.0617 30 30
  181.0677 67 67
  183.0497 29 29
  185.0617 34 34
  197.0643 26 26
  208.0568 19 19
  209.0609 70 70
  253.0546 203 203
  254.0570 47 47
  255.0592 19 19
//