ACCESSION: MSBNK-Keio_Univ-KO001859
RECORD_TITLE: Sedoheptulose 7-phosphate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9230000000-5b5fa1051ead9f4af84b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  36.700 9901.0 2
  45.900 14851.5 3
  59.100 301980.5 68
  79.000 485149.0 109
  83.200 24752.5 6
  97.000 4460400.5 999
  101.200 44554.5 10
  103.000 39604.0 9
  113.400 19802.0 4
  114.900 103960.5 23
  120.200 34653.5 8
  124.300 138614.0 31
  125.100 351485.5 79
  132.700 19802.0 4
  136.900 19802.0 4
  139.000 361386.5 81
  141.300 79208.0 18
  169.300 59406.0 13
  184.200 39604.0 9
  194.300 39604.0 9
  197.400 183168.5 41
  197.600 64356.5 14
  198.900 89109.0 20
  199.400 59406.0 13
  210.000 826733.5 185
  212.000 920793.0 206
  229.200 39604.0 9
  247.200 14851.5 3
  289.500 19802.0 4
//