ACCESSION: MSBNK-Keio_Univ-KO001857
RECORD_TITLE: Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-000i-0090000000-1024ee0cd0b71e8bbb2b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.400 44554.5 4
  97.200 59406.0 6
  125.100 178218.0 17
  140.700 534654.0 50
  167.800 34653.5 3
  173.100 9901.0 1
  199.100 64356.5 6
  207.300 277228.0 26
  212.300 5118817.0 474
  227.600 34653.5 3
  229.300 99010.0 9
  241.500 14851.5 1
  245.100 99010.0 9
  246.800 9901.0 1
  251.100 14851.5 1
  253.000 24752.5 2
  255.900 633664.0 59
  257.300 49505.0 5
  270.900 44554.5 4
  289.300 10787139.5 999
  289.500 3054458.5 283
//