ACCESSION: MSBNK-BGC_Munich-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
//