ACCESSION: MSBNK-Keio_Univ-KO001861
RECORD_TITLE: Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004j-9000000000-f57b40645504a1ae2d7d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.200 346535.0 170
  72.800 24752.5 12
  79.200 2034655.5 999
  85.000 19802.0 10
  95.800 19802.0 10
  96.800 1386140.0 681
  125.100 44554.5 22
  131.100 9901.0 5
  209.100 24752.5 12
  210.200 138614.0 68
//