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MassBank Record: KO003290

Leupeptin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO003290
RECORD_TITLE: Leupeptin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L006

CH$NAME: Leupeptin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H38N6O4
CH$EXACT_MASS: 426.29545
CH$SMILES: NC(=N)NCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
CH$IUPAC: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)
CH$LINK: CAS 24365-47-7
CH$LINK: KEGG C01591
CH$LINK: NIKKAJI J93.946C
CH$LINK: PUBCHEM SID:4746
CH$LINK: INCHIKEY GDBQQVLCIARPGH-UHFFFAOYSA-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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000b-9400000000-e0a64b79f90b5860e489
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  70.300 14851.5 5
  82.200 153465.5 53
  86.200 2876240.5 999
  97.000 94059.5 33
  98.100 311881.5 108
  99.200 2599012.5 903
  99.900 287129.0 100
  123.400 29703.0 10
  128.100 495050.0 172
  135.000 24752.5 9
  141.200 821783.0 285
  142.300 217822.0 76
  151.300 74257.5 26
  156.400 217822.0 76
  167.100 217822.0 76
  174.100 128713.0 45
  178.300 39604.0 14
  195.500 549505.5 191
  209.100 14851.5 5
  210.200 24752.5 9
  212.300 460396.5 160
  222.200 14851.5 5
  237.300 69307.0 24
  241.600 24752.5 9
  251.200 19802.0 7
  269.500 59406.0 21
  349.300 44554.5 15
  367.500 178218.0 62
  409.700 366337.0 127
//

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