MassBank Record: RP022901



 D-Sorbitol; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP022901
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE: 10; 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 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 0.602 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-9400000000-58f6a2157874f72b37a2 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 59.0493 52 2 61.0278 874 41 69.0329 20826 999 70.077 46 2 71.0133 112 5 71.0362 162 7 71.0488 680 32 81.033 828 39 82.0365 64 3 83.0488 2862 137 84.0524 36 1 85.0283 1764 84 87.0436 1526 73 91.0383 586 28 95.9926 58 2 99.0443 844 40 101.0588 172 8 111.044 1500 71 112.0482 52 2 117.0536 160 7 118.9995 64 3 129.0545 2034 97 130.0572 116 5 130.0832 62 2 130.1111 40 1 133.0466 48 2 140.0226 66 3 147.0651 2618 125 165.0757 3728 178 167.0783 76 3 183.086 4614 221 //