MassBank Record: KO001950

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Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001950
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:30 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: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 421
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-1020900000-22ce67be497ade27ed91
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.4 39604.0 2.0
  78.7 1653470.0 87.0
  96.9 1564360.0 82.0
  100.7 19802.0 1.0
  113.5 24752.5 1.0
  119.0 54455.5 3.0
  130.8 19802.0 1.0
  139.1 410892.0 22.0
  141.3 19802.0 1.0
  150.9 99010.0 5.0
  161.3 54455.5 3.0
  168.9 193070.0 10.0
  178.9 34653.5 2.0
  180.8 59406.0 3.0
  199.2 163366.0 9.0
  204.9 39604.0 2.0
  223.0 108911.0 6.0
  234.7 9901.0 1.0
  241.2 4435650.0 233.0
  251.8 9901.0 1.0
  259.3 1321780.0 69.0
  421.4 1.9005E7 999.0
//