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MassBank Record: KO001838

D-Sorbitol 6-phosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001838
RECORD_TITLE: D-Sorbitol 6-phosphate; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S049

CH$NAME: Sorbitol 6-phosphate
CH$NAME: D-Sorbitol 6-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H15O9P
CH$EXACT_MASS: 262.04537
CH$SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
CH$LINK: CAS 20479-58-7
CH$LINK: CHEBI 17044
CH$LINK: KEGG C01096
CH$LINK: PUBCHEM SID:4331
CH$LINK: INCHIKEY GACTWZZMVMUKNG-SLPGGIOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 261
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-4090000000-09f8d1a625ba54c9d70b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.100 74257.5 1
  79.100 13262389.5 179
  89.200 64356.5 1
  93.100 440594.5 6
  95.400 14851.5 1
  96.800 22638636.5 305
  119.300 64356.5 1
  141.300 445545.0 6
  145.100 64356.5 1
  152.900 69307.0 1
  163.100 34653.5 1
  170.800 39604.0 1
  178.800 69307.0 1
  187.300 49505.0 1
  199.500 69307.0 1
  201.400 84158.5 1
  203.200 113861.5 2
  228.300 29703.0 1
  229.100 19802.0 1
  243.200 995050.5 13
  259.900 19802.0 1
  261.000 74079282.0 999
//

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