ACCESSION: MSBNK-Keio_Univ-KO004212
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-03di-0900000000-a71a48d6d2284f9960ce
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  90.000 9901.0 2
  99.700 14851.5 2
  116.400 64356.5 10
  128.200 178218.0 27
  133.000 94059.5 14
  145.200 509901.5 78
  155.100 14851.5 2
  162.400 148515.0 23
  163.100 6524759.0 999
  180.200 331683.5 51
  181.200 168317.0 26
  291.900 24752.5 4
  303.300 103960.5 16
  307.900 49505.0 8
  325.500 54455.5 8
  423.400 19802.0 3
  440.200 34653.5 5
  583.700 24752.5 4
  614.600 39604.0 6
  615.800 19802.0 3
//