ACCESSION: MSBNK-Keio_Univ-KO001858
RECORD_TITLE: Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03ds-3390000000-0133cae4c0fb47b53e06
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.100 128713.0 32
  78.800 54455.5 13
  92.700 9901.0 2
  97.000 2836636.5 701
  99.000 19802.0 5
  100.800 79208.0 20
  114.900 59406.0 15
  123.900 59406.0 15
  125.100 405941.0 100
  126.700 34653.5 9
  128.800 19802.0 5
  131.000 54455.5 13
  132.400 14851.5 4
  138.800 188119.0 46
  141.000 500000.5 123
  142.100 19802.0 5
  162.800 9901.0 2
  169.100 227723.0 56
  175.100 24752.5 6
  199.200 1000001.0 247
  200.300 29703.0 7
  206.900 148515.0 37
  210.200 198020.0 49
  212.200 4044558.5 999
  223.400 24752.5 6
  229.200 252475.5 62
  241.000 19802.0 5
  245.200 49505.0 12
  247.000 59406.0 15
  253.100 79208.0 20
  255.600 29703.0 7
  270.900 19802.0 5
  289.300 2267329.0 560
//