ACCESSION: MSBNK-BGC_Munich-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
//