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MassBank Record: KO001860

Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001860
RECORD_TITLE: Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2010.02.10, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S083

CH$NAME: Sedoheptulose 7-phosphate
CH$NAME: altro-Heptulose 7-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H15O10P
CH$EXACT_MASS: 290.04028
CH$SMILES: OCC(=O)C(O)C(O)C(O)C(O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)
CH$LINK: CAS 2646-35-7
CH$LINK: CHEBI 15721
CH$LINK: KEGG C05382
CH$LINK: PUBCHEM SID:3576
CH$LINK: INCHIKEY JDTUMPKOJBQPKX-UHFFFAOYSA-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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9100000000-3fb066f842973040ea92
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.300 19802.0 7
  59.200 376238.0 125
  72.800 29703.0 10
  78.800 1331684.5 443
  85.100 29703.0 10
  92.500 14851.5 5
  97.200 3004953.5 999
  100.900 39604.0 13
  114.600 24752.5 8
  120.000 89109.0 30
  123.900 89109.0 30
  124.900 39604.0 13
  138.800 198020.0 66
  195.500 24752.5 8
  197.600 69307.0 23
  210.000 475248.0 158
  212.100 49505.0 16
//

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