MassBank Record: MSBNK-IPB_Halle-PN000008
ACCESSION: MSBNK-IPB_Halle-PN000008
RECORD_TITLE: Chrysoeriol; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.12.12
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico
CH$NAME: Chrysoeriol
CH$NAME: 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
CH$NAME: 3'-Methoxyapigenin
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.06338810399996
CH$SMILES: COC1=CC(=CC=C1(O))C2=CC(=O)C3=C(O)C=C(O)C=C3(O2)
CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
CH$LINK: PUBCHEM
CID:5280666
CH$LINK: CAS
491-71-4
CH$LINK: INCHIKEY
SCZVLDHREVKTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60197687
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$CHROMATOGRAPHY: RETENTION_TIME 452.612 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
MS$FOCUSED_ION: PRECURSOR_M/Z 299.052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 256.034
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2
PK$SPLASH: splash10-0a59-0390000000-2ec674935b9c664e6e23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
107.012 143 143
132.016 55 55
133.027 79 79
134.037 106 106
151.003 288 288
152.010 52 52
183.042 106 106
187.039 53 53
188.044 63 63
199.035 100 100
200.045 106 106
211.041 142 142
227.034 362 362
228.037 74 74
255.029 314 314
256.034 999 999
257.040 106 106
283.022 70 70
284.028 597 597
285.034 123 123
//