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$EXACT_MASS: 422.0825399999999945066520012915134429931640625
CH$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.
  59.400 39604.0 2
  78.700 1653467.0 87
  96.900 1564358.0 82
  100.700 19802.0 1
  113.500 24752.5 1
  119.000 54455.5 3
  130.800 19802.0 1
  139.100 410891.5 22
  141.300 19802.0 1
  150.900 99010.0 5
  161.300 54455.5 3
  168.900 193069.5 10
  178.900 34653.5 2
  180.800 59406.0 3
  199.200 163366.5 9
  204.900 39604.0 2
  223.000 108911.0 6
  234.700 9901.0 1
  241.200 4435648.0 233
  251.800 9901.0 1
  259.300 1321783.5 69
  421.400 19004969.5 999
//