MassBank Record: MSBNK-Keio_Univ-KO003175
ACCESSION: MSBNK-Keio_Univ-KO003175
RECORD_TITLE: L-Isoleucine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I008
CH$NAME: Ile
CH$NAME: 2-Amino-3-methylvaleric acid
CH$NAME: L-Isoleucine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS
73-32-5
CH$LINK: CHEBI
17191
CH$LINK: CHEMPDB ILE
CH$LINK: KEGG
C00407
CH$LINK: NIKKAJI
J2.818E
CH$LINK: PUBCHEM
SID:3697
CH$LINK: INCHIKEY
AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX
DTXSID1047441
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 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05mo-9000000000-4b80020c8cb2cfef772b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
30.300 79208.0 44
39.300 49505.0 28
40.900 1212872.5 674
43.100 158416.0 88
44.000 1797031.5 999
45.000 297030.0 165
55.300 267327.0 149
56.200 613862.0 341
57.300 1029704.0 572
57.900 198020.0 110
67.000 188119.0 105
67.900 143564.5 80
69.300 1504952.0 837
69.700 84158.5 47
84.300 9901.0 6
86.300 475248.0 264
97.900 153465.5 85
99.900 9901.0 6
//