ACCESSION: MSBNK-RIKEN_NPDepo-NGA00860
RECORD_TITLE: Mangiferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant

CH$NAME: Mangiferin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₁₉H₁₈O₁₁
CH$EXACT_MASS: 422.3487
CH$SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
CH$IUPAC: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
CH$LINK: CAS 4773-96-0
CH$LINK: CHEMSPIDER 4444966 4513535 4576511 17600644
CH$LINK: INCHIKEY AEDDIBAIWPIIBD-ZJKJAXBQSA-N
CH$LINK: COMPTOX DTXSID60197263
CH$LINK: PUBCHEM CID:5281647

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0004900000-00af416c593580b14d9f
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  272.7 3.42 3
  272.8 4.64 4
  272.9 6.22 6
  273.0 7.55 7
  273.1 7.7 7
  273.2 6.26 6
  273.3 3.77 3
  302.4 2.2 2
  302.5 3.39 3
  302.6 5.35 5
  302.7 8.55 8
  302.8 12.8 12
  302.9 16.93 16
  303.0 19.66 19
  303.1 20.51 20
  303.2 19.25 19
  303.3 15.27 15
  303.4 9.02 9
  303.5 2.98 2
  326.5 2.19 2
  326.6 4.06 4
  326.7 6.76 6
  326.8 10.2 10
  326.9 13.69 13
  327.0 16.18 16
  327.1 16.71 16
  327.2 14.71 14
  327.3 10.39 10
  327.4 5.2 5
  327.5 1.31 1
  356.4 1.35 1
  356.5 2.44 2
  356.6 4.57 4
  356.7 8.01 8
  356.8 12.15 12
  356.9 15.58 15
  357.0 16.92 16
  357.1 15.66 15
  357.2 12.13 12
  357.3 7.42 7
  357.4 3.05 3
  368.6 2.1 2
  368.7 3.44 3
  368.8 5.52 5
  368.9 7.65 7
  369.0 8.84 8
  369.1 8.44 8
  369.2 6.65 6
  369.3 4.28 4
  369.4 2.16 2
  386.5 1.52 1
  386.6 2.96 2
  386.7 4.92 4
  386.8 6.83 6
  386.9 8.54 8
  387.0 10.46 10
  387.1 12.29 12
  387.2 12.42 12
  387.3 9.74 9
  387.4 5.32 5
  387.5 1.53 1
  404.4 3.23 3
  404.5 4.19 4
  404.6 6.32 6
  404.7 10.99 10
  404.8 18.22 18
  404.9 25.82 25
  405.0 30.77 30
  405.1 31.55 31
  405.2 28.5 28
  405.3 22.44 22
  405.4 14.27 14
  405.5 6.09 6
  405.6 0.71 0
  422.2 1.24 1
  422.3 2.4 2
  422.4 4.95 4
  422.5 10.18 10
  422.6 20.56 20
  422.7 38.03 37
  422.8 60.7 60
  422.9 82.38 82
  423.0 96.46 96
  423.1 100.0 99
  423.2 93.11 93
  423.3 76.21 76
  423.4 51.12 51
  423.5 24.35 24
  423.6 5.39 5
  423.7 0.0 0
//