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MassBank Record: KO004214

Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004214
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-01t9-1900000000-392ddfdf3f2c8240f176
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  69.700 59406.0 40
  73.900 128713.0 87
  82.300 99010.0 67
  83.300 24752.5 17
  86.300 39604.0 27
  99.800 173267.5 117
  100.000 202970.5 137
  109.800 14851.5 10
  115.900 64356.5 44
  127.000 103960.5 70
  128.200 1475249.0 999
  144.900 579208.5 392
  146.100 168317.0 114
  162.400 123762.5 84
  163.200 737624.5 500
  201.500 9901.0 7
  218.100 14851.5 10
  243.100 14851.5 10
  250.200 19802.0 13
  263.300 29703.0 20
//

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