MassBank Record: RP012713



 cAMP; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //