MassBank Record: RP012703



 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: RP012703
RECORD_TITLE: cAMP; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
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: Cyclic Adenosine Monophosphate 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$FOCUSED_ION: BASE_PEAK 330.0598 MS$FOCUSED_ION: PRECURSOR_M/Z 330.0598 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: splash10-000i-2900000000-5d39d88ece2dbc49daa5 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 59.0489 50 2 67.0179 72 4 67.0286 46 2 68.049 38 2 69.0327 1674 94 72.0066 76 4 78.0223 74 4 80.9733 58 3 82.077 82 4 87.0422 36 2 92.0236 82 4 94.0396 794 44 94.0651 40 2 97.0288 760 42 98.0313 128 7 98.9837 1056 59 102.028 40 2 102.0874 44 2 109.0512 94 5 110.9848 38 2 119.0348 266 15 120.0062 52 2 123.023 56 3 126.0267 78 4 132.0073 70 3 134.9869 100 5 136.061 17666 999 137.0449 188 10 148.0622 78 4 148.9515 50 2 159.0655 64 3 162.0752 82 4 174.0771 40 2 176.0655 36 2 176.9957 264 14 177.9975 38 2 178.0733 98 5 186.077 106 5 188.0837 40 2 204.0886 102 5 214.0707 124 7 232.083 108 6 312.0491 80 4 330.0608 200 11 //