MassBank Record: MSBNK-RIKEN_NPDepo-NGA00858
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
//
system version 2.2.8-SNAPSHOT