MassBank Record: RP023101



 D(+)-Melezitose; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP023101
RECORD_TITLE: D(+)-Melezitose; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 231

CH$NAME: D(+)-Melezitose CH$NAME: Melezitose CH$NAME: (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.1690 CH$SMILES: O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]3(O[C@@H]([C@@H](O)[C@@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO)CO CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 CH$LINK: CAS 597-12-6 CH$LINK: CHEBI 6731 CH$LINK: KEGG C08243 CH$LINK: PUBCHEM CID:92817 CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N CH$LINK: CHEMSPIDER 83787
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.576 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 325.1128 MS$FOCUSED_ION: PRECURSOR_M/Z 505.1763 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-0019100000-ecd69a48bf9d5e521aec PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 85.0287 60 77 163.0587 40 51 170.1867 46 59 181.9685 42 53 259.0822 48 61 260.0799 58 74 268.1011 40 51 289.0895 82 105 289.115 36 46 307.1292 38 48 314.1611 38 48 325.0808 74 95 325.1128 778 999 325.1356 74 95 326.1172 64 82 327.1146 106 136 329.0779 36 46 343.1193 66 84 347.1366 40 51 487.1601 168 215 488.1688 96 123 507.176 50 64 //