ACCESSION: MSBNK-Antwerp_Univ-METOX_P100734_9EE2
RECORD_TITLE: Maltose; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007

CH$NAME: Maltose
CH$NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.1162
CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
CH$LINK: CAS 9005-84-9
CH$LINK: CHEBI 18167
CH$LINK: KEGG C00897
CH$LINK: PUBCHEM CID:439341
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-ASMJPISFSA-N
CH$LINK: CHEMSPIDER 388469
CH$LINK: COMPTOX DTXSID20196313

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 286442
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-014i-0009000000-f72905da046ad5c9fabe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0857 H17O9+ 1 161.0867 -6.07
  203.0494 C6H12NaO6+ 1 203.0526 -15.73
  204.1081 C2H20O10+ 2 204.1051 14.69
  305.0785 C10H18NaO9+ 1 305.0843 -18.91
  335.0871 C11H20NaO10+ 1 335.0949 -23.23
  347.0957 C12H20NaO10+ 1 347.0949 2.32
  365.1039 C12H22NaO11+ 1 365.1054 -4.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  161.0857 44.2 1
  203.0494 1071.3 32
  204.1081 48.4 1
  305.0785 128.1 3
  335.0871 105.3 3
  347.0957 185 5
  365.1039 32817.2 999
//