MassBank Record: 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) \n

ACCESSION: 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 //