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MassBank Record: MSBNK-BGC_Munich-RP022902

D-Sorbitol; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+

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

ACCESSION: MSBNK-BGC_Munich-RP022902
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-014i-9000000000-7895b4c98efafbe21bf7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  49.0155 48 2
  51.0228 48 2
  55.0175 502 24
  55.0537 652 32
  67.0537 270 13
  69.0329 20186 999
  73.0279 748 37
  73.0643 62 3
  75.044 66 3
  81.0328 1104 54
  82.038 76 3
  83.0487 4358 215
  84.0522 416 20
  85.0276 3794 187
  87.0439 864 42
  91.0395 116 5
  99.0436 654 32
  101.0587 48 2
  103.0385 234 11
  111.0447 702 34
  112.0483 58 2
  129.055 118 5
//

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