ACCESSION: MSBNK-BGC_Munich-RP012713
RECORD_TITLE: cAMP; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 127

CH$NAME: cAMP
CH$NAME: SCHEMBL1264
CH$NAME: (4aR,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₂N₅O₆P
CH$EXACT_MASS: 329.0525
CH$SMILES: NC1=C2N=CN([C@H]3O[C@@H]4CO[P@](O)(=O)O[C@@H]4[C@@H]3O)C2=NC=N1
CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m1/s1
CH$LINK: CAS 60-92-4
CH$LINK: PUBCHEM CID:25322948
CH$LINK: INCHIKEY IVOMOUWHDPKRLL-ASCDQALMSA-N

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$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: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.710 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 328.0482
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0452
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-001i-0900000000-77b7be6b482915a9bb05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  85.0264 30 7
  92.0235 138 34
  93.0457 30 7
  107.036 606 149
  134.0496 4052 999
  134.9874 58 14
  135.0523 224 55
  170.9698 32 7
  193.0002 46 11
  219.0986 32 7
  249.0652 50 12
  275.959 28 6
//