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MassBank Record: MSBNK-BGC_Munich-RP022903

D-Sorbitol; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BGC_Munich-RP022903
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
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: 182.07904
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.602 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 183.0867
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0863
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$SPLASH: splash10-014i-9000000000-4a636e348aa12d695b79
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.049 38 7
  61.0281 608 112
  63.0811 48 8
  65.0468 86 15
  69.0328 5390 999
  71.0123 76 14
  71.0335 42 7
  74.0569 38 7
  81.0333 156 28
  81.042 54 10
  82.0369 112 20
  83.0483 582 107
  85.0289 254 47
  99.0438 94 17
//

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