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MassBank Record: PN000055

Apigenin 7-O-glucosylglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PN000055
RECORD_TITLE: Apigenin 7-O-glucosylglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: Apigenin 7-O-glucosylglucoside
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.1584702600001
CH$SMILES: OCC5OC(OC4C(O)C(O)C(OC1=CC(O)=C2C(=O)C=C(OC2(=C1))C=3C=CC(O)=CC=3)OC4(CO))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21+,22-,23-,24-,25-,26?,27?/m0/s1
CH$LINK: INCHIKEY YONLJLRPNAUKHY-MDQCKWPLSA-N

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$CHROMATOGRAPHY: RETENTION_TIME 276.394 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 593.151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 593.151
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-00kf-0080090000-04817ba00680801f630a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  269.0434 910 910
  593.1509 999 999
//

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