MassBank Record: PR040066



 Cosmosiin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR040066
RECORD_TITLE: Cosmosiin; LC-ESI-QTOF; MS2; CE:30 eV; [2M-H]-
DATE: 2016.01.19 (2007.12.14, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: apigenin-7-O-glucoside CH$NAME: Apigetrin CH$NAME: Apig_7_Glc CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one CH$NAME: Cosmosiin CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.10565 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)C=C(c(c3)ccc(O)c3)2 CH$IUPAC: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 CH$LINK: CAS 578-74-5 CH$LINK: KEGG C04608 CH$LINK: KNAPSACK C00001017 CH$LINK: PUBCHEM CID:5280704 SID:7199 CH$LINK: INCHIKEY KMOUJOKENFFTPU-QNDFHXLGSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 863.2 MS$FOCUSED_ION: ION_TYPE [2M-H]- MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-001i-0000900000-1c5dfd2e06014ff17a01 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 269.0505 709 31 431.1097 22200 999 432.0495 3118 140 432.9308 1038 46 433.8181 522 23 //