ACCESSION: MSBNK-Keio_Univ-KO009026
RECORD_TITLE: S-Lactoylglutathione; LC-ESI-IT; MS3; m/z: 380/233; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009024

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 380/233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0910000000-17ce4426f885ef844eed
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  68.2 49.91 1
  70.1 72.78 1
  73.1 133.37 2
  74.3 9.64 1
  76.1 2921.02 43
  80.2 476.57 7
  81.1 1396.44 20
  82.2 18.27 1
  84.1 5487.93 80
  85.1 259.70 4
  86.1 377.06 6
  87.2 24.05 1
  88.1 33.32 1
  95.1 59.77 1
  96.1 60.09 1
  97.1 295.24 4
  98.2 8.46 1
  99.0 37.59 1
  101.3 30.77 1
  102.1 1552.49 23
  104.0 137.37 2
  109.0 5.91 1
  111.1 20.05 1
  112.0 3020.17 44
  113.0 295.33 4
  114.0 9550.29 140
  115.2 110.10 2
  116.0 1160.89 17
  123.0 505.03 7
  125.0 670.58 10
  126.0 10.55 1
  127.0 176.01 3
  130.0 18862.19 276
  132.0 22.91 1
  140.0 4666.26 68
  141.1 316.61 5
  142.3 3.45 1
  143.0 3394.64 50
  144.0 506.30 7
  145.0 71.41 1
  146.0 190.51 3
  151.0 1883.32 28
  154.1 108.91 2
  155.0 96.14 1
  157.2 117.46 2
  158.0 1985.70 29
  159.0 282.65 4
  161.9 971.46 14
  168.2 13.86 1
  169.0 68266.75 999
  169.8 105.23 2
  170.9 655.76 10
  174.4 17.18 1
  176.0 335.47 5
  179.0 21.96 1
  181.1 126.46 2
  187.0 12061.49 177
  188.0 1520.08 22
  189.0 840.14 12
  197.0 510.80 7
  198.0 64.46 1
  199.1 26.55 1
  205.0 3475.87 51
  214.2 201.60 3
  215.0 24157.05 354
  215.9 275.15 4
  233.0 445.52 7
  242.9 46.50 1
  244.9 5.73 1
  278.0 17.14 1
  389.1 69.18 1
  390.8 503.71 7
  392.1 58.23 1
  392.7 49.82 1
//