ACCESSION: MSBNK-Antwerp_Univ-METOX_P100133_9EE2
RECORD_TITLE: Alfa-lactose; 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 1001

CH$NAME: Alfa-lactose
CH$NAME: alpha-Lactose
CH$NAME: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CH$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$LINK: CAS 63-42-3
CH$LINK: CHEBI 36219
CH$LINK: PUBCHEM CID:84571
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-XLOQQCSPSA-N
CH$LINK: CHEMSPIDER 76293
CH$LINK: COMPTOX DTXSID50873004

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-991
AC$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$FOCUSED_ION: BASE_PEAK 365.1065
MS$FOCUSED_ION: PRECURSOR_M/Z 365.1054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2186443
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$SPLASH: splash10-014i-0009000000-7b75e293651952d48b2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  185.0437 C8H9O5+ 2 185.0444 -4.1
  203.0532 C6H12NaO6+ 2 203.0526 3.06
  305.0854 C10H18NaO9+ 2 305.0843 3.45
  347.0959 C12H20NaO10+ 1 347.0949 3.09
  365.1083 C12H22NaO11+ 1 365.1054 7.98
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  185.0437 859.1 3
  203.0532 1312.5 5
  305.0854 2027.1 7
  347.0959 2996.4 11
  365.1083 255836.9 999
//