ACCESSION: MSBNK-RIKEN_NPDepo-NGA00858
RECORD_TITLE: Mangiferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0fmi-0039000000-0a4abfc3573a6fb985e8
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  272.1 1.36 1
  272.2 2.88 2
  272.3 5.74 5
  272.4 9.89 9
  272.5 16.0 15
  272.6 26.07 26
  272.7 41.87 41
  272.8 62.49 62
  272.9 83.19 83
  273.0 97.38 97
  273.1 100.0 99
  273.2 89.08 88
  273.3 66.08 66
  273.4 37.02 36
  273.5 11.83 11
  273.6 0.07 0
  284.7 3.37 3
  284.8 4.42 4
  284.9 5.78 5
  285.0 6.75 6
  285.1 6.4 6
  285.2 4.59 4
  285.3 2.29 2
  298.7 3.77 3
  298.8 5.35 5
  298.9 7.35 7
  299.0 8.93 8
  299.1 9.07 9
  299.2 7.35 7
  299.3 4.53 4
  299.4 1.93 1
  302.2 2.61 2
  302.3 4.59 4
  302.4 7.5 7
  302.5 11.74 11
  302.6 19.15 19
  302.7 32.76 32
  302.8 53.42 53
  302.9 75.74 75
  303.0 89.67 89
  303.1 88.69 88
  303.2 75.09 75
  303.3 55.39 55
  303.4 34.24 34
  303.5 15.0 14
  303.6 2.23 2
  326.1 1.44 1
  326.2 2.84 2
  326.3 5.14 5
  326.4 8.23 8
  326.5 12.59 12
  326.6 20.28 20
  326.7 33.19 33
  326.8 50.06 50
  326.9 67.09 67
  327.0 81.09 81
  327.1 89.07 88
  327.2 85.71 85
  327.3 66.98 66
  327.4 37.89 37
  327.5 11.57 11
  327.6 0.25 0
  338.4 1.88 1
  338.5 3.08 3
  338.6 5.16 5
  338.7 8.11 8
  338.8 11.36 11
  338.9 14.17 14
  339.0 15.86 15
  339.1 15.53 15
  339.2 12.59 12
  339.3 7.76 7
  339.4 3.08 3
  350.4 2.88 2
  350.5 3.7 3
  350.6 5.33 5
  350.7 8.43 8
  350.8 12.81 12
  350.9 17.28 17
  351.0 20.33 20
  351.1 20.9 20
  351.2 18.6 18
  351.3 13.69 13
  351.4 7.51 7
  351.5 2.41 2
  356.4 2.67 2
  356.5 3.77 3
  356.6 5.54 5
  356.7 8.78 8
  356.8 13.67 13
  356.9 19.07 19
  357.0 22.95 22
  357.1 23.6 23
  357.2 20.48 20
  357.3 14.38 14
  357.4 7.32 7
  357.5 1.86 1
  368.5 3.53 3
  368.6 6.83 6
  368.7 13.81 13
  368.8 21.98 21
  368.9 27.78 27
  369.0 29.7 29
  369.1 28.55 28
  369.2 24.98 24
  369.3 18.64 18
  369.4 10.34 10
  369.5 3.26 3
  386.3 1.68 1
  386.4 2.85 2
  386.5 4.11 4
  386.6 6.51 6
  386.7 11.96 11
  386.8 20.53 20
  386.9 29.09 29
  387.0 33.97 33
  387.1 33.93 33
  387.2 29.46 29
  387.3 21.28 21
  387.4 11.34 11
  387.5 3.26 3
  404.5 1.89 1
  404.6 3.34 3
  404.7 6.05 6
  404.8 8.82 8
  404.9 9.94 9
  405.0 9.44 9
  405.1 8.9 8
  405.2 8.85 8
  405.3 7.99 7
  405.4 5.49 5
  405.5 2.47 2
//