MassBank Record: KO001952

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Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

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

ACCESSION: KO001952
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-004i-9000000000-e2a394714155764b8b6c
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.000 227723.0 14
  70.600 59406.0 4
  78.900 16128729.0 999
  88.800 123762.5 8
  97.000 6772284.0 419
  101.100 69307.0 4
  112.700 59406.0 4
  119.300 29703.0 2
  120.500 44554.5 3
  139.200 1202971.5 75
  151.200 118812.0 7
  162.900 198020.0 12
  180.900 277228.0 17
  205.100 34653.5 2
  222.900 79208.0 5
  241.300 1143565.5 71
//