MassBank Record: MSBNK-RIKEN_ReSpect-PT202600
ACCESSION: MSBNK-RIKEN_ReSpect-PT202600
RECORD_TITLE: Isobutyryl coenzyme A (C4:0) lithium salt, Isobutyryl-CoA, 2-Methylpropanoyl-CoA, S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Isobutyryl coenzyme A (C4:0) lithium salt
CH$NAME: Isobutyryl-CoA
CH$NAME: 2-Methylpropanoyl-CoA
CH$NAME: S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 CoA
CH$FORMULA: C25H42N7O17P3S
CH$EXACT_MASS: 837.636
CH$SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
CH$LINK: CAS
15621-60-0
CH$LINK: INCHIKEY
AEWHYWSPVRZHCT-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 836.14927
PK$SPLASH: splash10-000i-1100400090-8f145af0c5b7cd4ac4a4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
78.9599 8.347 135
134.0493 4.619 75
158.925 7.004 114
272.9576 4.154 67
328.0486 2.922 47
408.0113 12.38 201
409.1254 5.212 85
426.0205 7.207 117
489.0822 7.761 126
507.1028 3.19 52
756.1757 5.497 89
836.1493 61.61 999
//