ACCESSION: MSBNK-Keio_Univ-KO004211
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T065

CH$NAME: Trehalose 6-phosphate
CH$NAME: alpha,alpha'-Trehalose 6-phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₃O₁₄P
CH$EXACT_MASS: 422.08254
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(O2)C(O)C(O)C(O)C(COP(O)(O)=O)2
CH$IUPAC: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
CH$LINK: CAS 4484-88-2
CH$LINK: CHEBI 18283
CH$LINK: KEGG C00689
CH$LINK: PUBCHEM SID:3958
CH$LINK: INCHIKEY LABSPYBHMPDTEL-LIZSDCNHSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0901500000-7be01f5512eb80cbc27f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  128.100 49505.0 12
  133.100 168317.0 41
  145.000 44554.5 11
  162.200 24752.5 6
  163.100 4084162.5 999
  180.100 381188.5 93
  181.200 311881.5 76
  206.400 34653.5 8
  207.400 54455.5 13
  244.000 24752.5 6
  261.100 34653.5 8
  269.500 24752.5 6
  299.600 24752.5 6
  302.200 34653.5 8
  303.600 54455.5 13
  308.100 49505.0 12
  315.300 39604.0 10
  325.800 529703.5 130
  334.000 34653.5 8
  363.600 34653.5 8
  387.500 54455.5 13
  405.700 24752.5 6
  423.500 3024755.5 740
  615.300 39604.0 10
  712.700 29703.0 7
  713.600 24752.5 6
//