ACCESSION: MSBNK-RIKEN_ReSpect-PT202603
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 30 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$SPLASH: splash10-0a4r-0001900230-c8a8cd4ed715911ab9ee
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.9632 2.476 100
  96.9738 0.8798 35
  134.0559 1.477 59
  158.9269 4.758 192
  270.9769 1.281 52
  272.9516 1.984 80
  272.9741 1.433 58
  328.0481 5.354 215
  339.095 1.19 48
  346.0573 1.22 49
  408.0158 24.82 999
  409.1296 4.968 200
  410.4261 1.18 47
  426.026 12.9 519
  427.1433 1.1 44
  471.0962 1.347 54
  487.9832 1.263 51
  489.0919 15.5 624
  489.1806 0.9091 37
  507.1071 5.576 224
  510.0907 1.233 50
  701.0891 1.986 80
  701.1203 1.73 70
  738.1725 2.034 82
  756.1838 11.09 446
  756.2874 1.315 53
  818.1687 2.412 97
  836.1493 23.26 936
  838.206 0.9715 39
//