MassBank Record: MSBNK-RIKEN_NPDepo-NGA00860
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
//
system version 2.2.8-SNAPSHOT