ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID20883458

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
//