MassBank Record: KO004211

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Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: INCHIKEY LABSPYBHMPDTEL-LIZSDCNHSA-N
CH$LINK: KEGG C00689
CH$LINK: PUBCHEM SID:3958

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.
  128.1 49505.0 12.0
  133.1 168317.0 41.0
  145.0 44554.5 11.0
  162.2 24752.5 6.0
  163.1 4084160.0 999.0
  180.1 381188.0 93.0
  181.2 311882.0 76.0
  206.4 34653.5 8.0
  207.4 54455.5 13.0
  244.0 24752.5 6.0
  261.1 34653.5 8.0
  269.5 24752.5 6.0
  299.6 24752.5 6.0
  302.2 34653.5 8.0
  303.6 54455.5 13.0
  308.1 49505.0 12.0
  315.3 39604.0 10.0
  325.8 529704.0 130.0
  334.0 34653.5 8.0
  363.6 34653.5 8.0
  387.5 54455.5 13.0
  405.7 24752.5 6.0
  423.5 3024760.0 740.0
  615.3 39604.0 10.0
  712.7 29703.0 7.0
  713.6 24752.5 6.0
//