ACCESSION: MSBNK-Keio_Univ-KO009024
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS2; m/z: 380; [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 L016

CH$NAME: S-Lactoylglutathione
CH$NAME: (R)-S-Lactoylglutathione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₁N₃O₈S
CH$EXACT_MASS: 379.10494
CH$SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](N)C(O)=O)CSC(=O)[C@@H](C)O
CH$IUPAC: InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1
CH$LINK: CAS 25138-66-3
CH$LINK: CHEBI 15694
CH$LINK: KEGG C03451
CH$LINK: NIKKAJI J410.799C
CH$LINK: PUBCHEM 6272
CH$LINK: INCHIKEY VDYDCVUWILIYQF-CSMHCCOUSA-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 0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 380
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0290000000-ef71ecf2559bf8a8090d
PK$ANNOTATION: m/z struct. num formula mass
  148.0 1 1 C5H10NO2S 148.04322
  176.0 0 1 C6H10NO3S 176.03814
  233.0 0 1 C8H13N2O4S 233.0596
  251.0 1 1 C8H15N2O5S 251.07017
  305.0 0 1 C11H17N2O6S 305.08073
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  111.0 15.63 1
  112.1 3060.00 6
  113.1 40.32 1
  114.1 2382.25 5
  116.0 1095.99 2
  123.0 440.80 1
  124.0 123.64 1
  125.0 549.61 1
  130.0 15209.56 31
  130.9 163.94 1
  131.8 92.56 1
  140.0 3063.44 6
  141.1 203.94 1
  142.1 643.75 1
  143.0 1834.72 4
  144.0 1487.99 3
  145.0 360.19 1
  147.2 245.13 1
  148.0 35215.50 71
  151.0 1387.61 3
  153.0 164.67 1
  155.0 54.69 1
  158.0 1069.76 2
  158.9 68.00 1
  161.9 2046.94 4
  166.8 31.03 1
  169.0 28463.99 57
  170.0 50.87 1
  171.0 209.48 1
  175.2 831.04 2
  176.0 48386.93 97
  179.0 1949.08 4
  181.0 366.13 1
  187.0 5488.96 11
  188.0 527.67 1
  188.9 306.98 1
  197.0 294.14 1
  199.0 248.41 1
  205.1 1109.08 2
  206.0 255.18 1
  215.0 11661.37 23
  216.0 205.75 1
  226.9 121.14 1
  232.3 814.34 2
  233.0 496244.92 999
  233.7 265.20 1
  237.9 70.48 1
  240.9 120.93 1
  245.0 2440.41 5
  249.1 132.77 1
  250.1 276.51 1
  251.0 111549.09 225
  251.9 1704.39 3
  253.7 1110.44 2
  254.4 68.03 1
  255.1 92.90 1
  256.0 747.52 2
  257.0 86.08 1
  258.9 133.90 1
  259.8 103.40 1
  266.6 136.46 1
  268.9 66.29 1
  272.0 643.10 1
  274.1 633.15 1
  277.0 525.41 1
  277.9 27.71 1
  285.9 23.32 1
  287.0 4468.75 9
  290.0 947.56 2
  291.0 174.49 1
  296.0 65.21 1
  303.9 324.10 1
  305.0 29162.86 59
  307.0 30.92 1
  308.0 987.14 2
  316.1 23.34 1
  316.9 143.98 1
  318.0 82.35 1
  336.0 86.38 1
  343.9 806.78 2
  347.0 183.35 1
  347.9 28.61 1
  350.0 51.09 1
  361.2 276.86 1
  362.0 6103.10 12
  363.0 2856.24 6
  379.2 695.34 1
  379.9 4627.56 9
  383.2 47.24 1
  390.7 340.97 1
  392.9 29.00 1
  408.1 56.42 1
  423.0 56.08 1
  428.0 178.64 1
//