MassBank Record: TY000161

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Prunin; LC-ESI-ITTOF; MS; [M-H]-

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

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: 434.121300000000019281287677586078643798828125
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$LINK: CAS 529-55-5
CH$LINK: INCHIKEY DLIKSSGEMUFQOK-SFTVRKLSSA-N

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
//