ACCESSION: MSBNK-BS-BS003011
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; CE:26 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.01)
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$MASS_SPECTROMETRY: COLLISION_ENERGY 26 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0054
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
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 835.424 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 253.052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0290000000-bdd70471bc805c9009b2
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  101.0396 1 1
  107.0136 9 9
  108.0160 2 2
  115.0541 8 8
  117.0329 3 3
  119.0496 21 21
  120.0536 2 2
  121.0288 2 2
  125.0386 1 1
  127.0518 1 1
  129.0381 1 1
  129.0757 1 1
  139.0547 3 3
  140.0585 1 1
  141.0317 1 1
  141.0725 1 1
  143.0499 79 79
  144.0539 9 9
  145.0292 43 43
  145.0580 1 1
  146.0325 3 3
  148.0160 5 5
  149.0184 1 1
  151.0032 14 14
  152.0049 2 2
  152.0649 1 1
  153.0704 4 4
  154.0743 1 1
  155.0490 5 5
  156.0512 1 1
  157.0641 3 3
  165.0705 12 12
  166.0752 2 2
  167.0498 12 12
  168.0526 3 3
  169.0294 1 1
  169.0648 1 1
  171.0798 1 1
  180.0588 10 10
  181.0651 18 18
  182.0682 2 2
  183.0431 5 5
  184.0515 1 1
  185.0603 16 16
  186.0632 3 3
  187.0392 6 6
  188.0369 1 1
  191.0517 1 1
  196.0466 1 1
  197.0586 2 2
  208.0517 4 4
  209.0602 65 65
  210.0656 9 9
  211.0388 18 18
  211.0746 1 1
  212.0409 2 2
  224.0541 1 1
  225.0542 13 13
  226.0600 1 1
  252.2708 1 1
  252.5695 1 1
  252.6893 1 1
  252.7910 1 1
  252.9831 2 2
  253.0507 999 999
  254.0539 144 144
  255.0563 21 21
  255.6313 1 1
  256.0414 1 1
  256.0652 1 1
  256.9513 1 1
//