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MassBank Record: KO004213

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: KO004213
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: 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 30 V

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

PK$SPLASH: splash10-03di-0900000000-9330908b737811ce7bd5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  82.000 44554.5 14
  84.100 44554.5 14
  100.100 168317.0 51
  117.200 39604.0 12
  127.100 99010.0 30
  128.100 915842.5 279
  133.100 69307.0 21
  145.200 1000001.0 304
  146.200 133663.5 41
  162.200 237624.0 72
  163.400 3282181.5 999
  179.900 79208.0 24
  181.500 39604.0 12
  189.100 29703.0 9
  303.500 29703.0 9
  308.400 24752.5 8
  583.300 34653.5 11
//

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