MassBank Record: FIO00484
|
Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
Mass Spectrum
|
Chemical Structure
|
ACCESSION: FIO00484
RECORD_TITLE: Hesperidin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB217_Hesperidin_pos_20eV_CB000076.txt
CH$NAME: Hesperidin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.18977
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 520-26-3
CH$LINK: CHEBI 28775
CH$LINK: KEGG C09755
CH$LINK: KNAPSACK C00000970
CH$LINK: NIKKAJI J4.480F
CH$LINK: PUBCHEM 11943
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 303.086500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0109500000-d16e1ccb83edc18c2285
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
85.027900 2496.000000 19
129.054600 17893.000000 139
147.065200 13023.000000 101
281.065600 4114.000000 32
303.086500 128639.000000 999
304.089800 18583.000000 144
305.091900 2310.000000 18
345.097100 9346.000000 73
346.100500 1721.000000 13
369.096900 3129.000000 24
413.123300 8850.000000 69
414.126800 1951.000000 15
431.133900 12314.000000 96
432.137200 2604.000000 20
447.128800 1995.000000 15
449.144400 19781.000000 154
450.148000 4315.000000 34
465.139400 34433.000000 267
466.142800 7301.000000 57
467.144900 1440.000000 11
//