ACCESSION: MSBNK-Keio_Univ-KO009301
RECORD_TITLE: Trehalose 6-phosphate; LC-ESI-IT; MS2; m/z: 423; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 423
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0190600000-bd05da78e082c65e54e5
PK$ANNOTATION: m/z struct. num formula mass
  127.0 0 1 C6H7O3 127.03952
  224.9 0 1 C6H10O7P 225.01641
  243.0 0 1 C6H12O8P 243.02698
  261.1 1 1 C6H14O9P 261.03754
  405.2 0 1 C12H22O13P 405.0798
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  122.1 1.73 5
  127.0 32.93 96
  133.1 5.19 15
  149.1 1.53 4
  153.1 10.34 30
  167.1 3.34 10
  167.9 12.01 35
  206.9 7.06 21
  224.9 38.57 113
  227.4 3.40 10
  241.2 5.07 15
  242.2 2.40 7
  243.0 113.91 332
  258.2 6.59 19
  260.4 75.58 220
  261.1 342.45 999
  262.4 1.86 5
  263.5 0.73 2
  264.2 1.94 6
  273.1 1.00 3
  319.0 3.54 10
  329.0 0.80 2
  335.2 2.66 8
  337.1 6.21 18
  342.1 2.06 6
  364.2 1.07 3
  387.2 3.54 10
  391.7 2.33 7
  394.4 16.51 48
  404.0 4.86 14
  405.2 39.32 115
  406.0 53.81 157
  407.1 9.58 28
  413.3 28.45 83
  413.9 8.39 24
  414.6 4.33 13
  416.9 1.13 3
  421.3 27.34 80
  422.1 51.02 149
  423.1 14.64 43
  424.2 36.97 108
  425.4 32.83 96
  426.1 2.86 8
  427.8 7.05 21
  428.8 11.14 32
  430.6 30.60 89
  432.2 4.93 14
  434.3 2.20 6
  435.4 3.86 11
  437.2 15.84 46
  438.9 1.93 6
  441.5 10.90 32
  444.5 3.74 11
  446.8 4.13 12
  449.3 1.13 3
  467.1 2.53 7
  467.8 1.67 5
  469.3 1.07 3
//