MassBank Record: KO009301

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Trehalose 6-phosphate; LC-ESI-IT; MS2; m/z: 423; [M+H]+

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

ACCESSION: 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: INCHIKEY LABSPYBHMPDTEL-LIZSDCNHSA-N
CH$LINK: KEGG C00689
CH$LINK: PUBCHEM SID:3958

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: 405.2 0 1 C12H22O13P 405.0798
  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
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  122.1 1.7300000190734863 5.0
  127.0 32.93000030517578 96.0
  133.1 5.190000057220459 15.0
  149.1 1.5299999713897705 4.0
  153.1 10.34000015258789 30.0
  167.1 3.3399999141693115 10.0
  167.9 12.010000228881836 35.0
  206.9 7.059999942779541 21.0
  224.9 38.56999969482422 113.0
  227.4 3.4000000953674316 10.0
  241.2 5.070000171661377 15.0
  242.2 2.4000000953674316 7.0
  243.0 113.91000366210938 332.0
  258.2 6.590000152587891 19.0
  260.4 75.58000183105469 220.0
  261.1 342.45001220703125 999.0
  262.4 1.8600000143051147 5.0
  263.5 0.7300000190734863 2.0
  264.2 1.940000057220459 6.0
  273.1 1.0 3.0
  319.0 3.5399999618530273 10.0
  329.0 0.800000011920929 2.0
  335.2 2.6600000858306885 8.0
  337.1 6.210000038146973 18.0
  342.1 2.059999942779541 6.0
  364.2 1.0700000524520874 3.0
  387.2 3.5399999618530273 10.0
  391.7 2.3299999237060547 7.0
  394.4 16.510000228881836 48.0
  404.0 4.860000133514404 14.0
  405.2 39.31999969482422 115.0
  406.0 53.810001373291016 157.0
  407.1 9.579999923706055 28.0
  413.3 28.450000762939453 83.0
  413.9 8.390000343322754 24.0
  414.6 4.329999923706055 13.0
  416.9 1.1299999952316284 3.0
  421.3 27.34000015258789 80.0
  422.1 51.02000045776367 149.0
  423.1 14.640000343322754 43.0
  424.2 36.970001220703125 108.0
  425.4 32.83000183105469 96.0
  426.1 2.859999895095825 8.0
  427.8 7.050000190734863 21.0
  428.8 11.140000343322754 32.0
  430.6 30.600000381469727 89.0
  432.2 4.929999828338623 14.0
  434.3 2.200000047683716 6.0
  435.4 3.859999895095825 11.0
  437.2 15.84000015258789 46.0
  438.9 1.9299999475479126 6.0
  441.5 10.899999618530273 32.0
  444.5 3.740000009536743 11.0
  446.8 4.130000114440918 12.0
  449.3 1.1299999952316284 3.0
  467.1 2.5299999713897705 7.0
  467.8 1.6699999570846558 5.0
  469.3 1.0700000524520874 3.0
//