MassBank Record: TY000161



 Prunin; LC-ESI-ITTOF; MS; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000161
RECORD_TITLE: Prunin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Prunin CH$NAME: (2S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: (-)-Naringenin 7-beta-D-glucoside CH$NAME: 4',5,7-Trihydroxyflavanone 7-O-beta-D-glucopyranoside CH$NAME: Naringenin 7-O-glucoside CH$NAME: Naringenin 7-O-beta-D-glucopyranoside CH$NAME: Naringenin 7-O-beta-D-glucoside CH$NAME: Naringenin 7-glucoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H22O10 CH$EXACT_MASS: 434.12130 CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC(c(c3)ccc(O)c3)2 CH$IUPAC: InChI=1S/C21H22O10/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/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 CH$LINK: CAS 529-55-5
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.205783 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 271.067900
PK$SPLASH: splash10-00e9-0090810010-90744b549b3536a33373 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 271.067900 7272416.000000 999 271.210300 136690.000000 19 271.337000 160332.000000 22 271.542800 85266.000000 12 272.065600 1093301.000000 150 273.065100 137474.000000 19 433.119500 5713718.000000 785 433.299500 113797.000000 16 433.479600 117802.000000 16 434.120000 1646976.000000 226 434.540600 43761.000000 6 435.121700 402233.000000 55 436.124500 57510.000000 8 469.074200 91133.000000 13 496.113800 192537.000000 26 547.103600 1160742.000000 159 548.115600 313842.000000 43 549.105900 57510.000000 8 867.225100 921179.000000 127 867.734500 235083.000000 32 868.244100 441600.000000 61 868.725600 61589.000000 8 869.235500 90120.000000 12 1084.277000 135467.000000 19 1084.783300 215096.000000 30 1085.289800 146197.000000 20 1085.796400 68240.000000 9 1301.894900 43761.000000 6 //