ACCESSION: MSBNK-BGC_Munich-RP022912
RECORD_TITLE: D-Sorbitol; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.603 min
AC$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$SPLASH: splash10-05fr-9000000000-cfa89ed4e3d182e4cf88
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0191 62 12
  57.0344 120 23
  59.014 3982 793
  69.0349 144 28
  71.014 5016 999
  73.0296 1720 342
  81.035 40 7
  83.0139 150 29
  85.0298 336 66
  89.0248 1560 310
  101.0247 628 125
  113.0248 68 13
  151.0358 28 5
  181.0731 608 121
//