ACCESSION: MSBNK-BGC_Munich-RP022911
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 229

CH$NAME: D-Sorbitol
CH$NAME: Sorbo
CH$NAME: (3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₄O₆
CH$EXACT_MASS: 182.0790
CH$SMILES: OC([C@H](O)[C@@H](O)[C@H](O)CO)CO
CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4?,5+,6+/m1/s1
CH$LINK: CAS 50-70-4
CH$LINK: PUBCHEM CID:71308275
CH$LINK: INCHIKEY FBPFZTCFMRRESA-NQAPHZHOSA-N

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 0.603 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0726
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0718
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$SPLASH: splash10-001i-1900000000-4f1b8d7717748c74f04f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0063 34 2
  59.0141 270 19
  71.0144 516 36
  73.03 286 20
  89.0248 660 46
  101.0244 154 10
  115.0402 58 4
  180.0637 34 2
  181.0727 14110 999
//