ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_EF88
RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.23
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1007

CH$NAME: ADENOSINEMONOPHOSPHATE
CH$NAME: Adenosine monophosphate
CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₄N₅O₇P
CH$EXACT_MASS: 347.0631
CH$SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 61-19-8
CH$LINK: CHEBI 16027
CH$LINK: KEGG C00020
CH$LINK: PUBCHEM CID:6083
CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 5858

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.283 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 183.074
MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 98375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-000i-1900000000-1d66e459f2dba33a3dff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0325 C2H3N3+ 3 69.0321 5.14
  79.0541 C6H7+ 2 79.0542 -1.45
  86.0942 C2H14O3+ 2 86.0937 5.54
  90.0682 H13NO2P+ 3 90.0678 4.45
  94.0409 C6H6O+ 4 94.0413 -4.09
  96.0188 C3H2N3O+ 4 96.0192 -4.91
  97.0289 CH8NO2P+ 3 97.0287 1.55
  109.0603 C2H9N2O3+ 3 109.0608 -3.85
  116.9974 C3H4NO2P+ 4 116.9974 0.02
  119.0313 C2H5N3O3+ 3 119.0325 -10.13
  130.9822 C3HNO5+ 2 130.9849 -21.09
  136.0589 C2H8N4O3+ 5 136.0591 -1.24
  137.061 C4H12NO2P+ 4 137.06 7.46
  137.1195 C9H15N+ 1 137.1199 -2.72
  138.042 C6H6N2O2+ 5 138.0424 -2.57
  139.0691 H13NO7+ 4 139.0687 2.94
  139.9896 C5H3NO2P+ 4 139.9896 -0.11
  142.1004 C8H14O2+ 3 142.0988 10.83
  150.9553 CN2O5P+ 2 150.9539 8.99
  157.087 C8H13O3+ 4 157.0859 6.83
  160.9955 C4H3NO6+ 5 160.9955 -0.24
  163.0671 C10H12P+ 5 163.0671 -0.27
  166.9698 C10OP+ 2 166.9681 9.81
  177.0784 C10H11NO2+ 7 177.0784 -0.06
  181.0479 C7H7N3O3+ 10 181.0482 -1.58
  190.0824 C2H15N4O4P+ 8 190.0825 -0.66
  207.0888 C5H14N5O2P+ 6 207.088 4.01
  208.0935 C6H14N3O5+ 4 208.0928 3.44
  221.0273 C5H7N3O7+ 8 221.0279 -2.36
  247.9822 C10H2NO7+ 5 247.9826 -1.44
  250.0958 C10H12N5O3+ 2 250.0935 9.4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.0325 161.9 15
  79.0541 132 13
  86.0942 86.8 8
  90.0682 10.2 1
  94.0409 68 6
  96.0188 24.6 2
  97.0289 1157.2 113
  109.0603 52.4 5
  116.9974 95.2 9
  119.0313 60.2 5
  130.9822 26.2 2
  136.0589 10143 999
  137.061 140 13
  137.1195 34.2 3
  138.042 30.1 2
  139.0691 12.3 1
  139.9896 14.2 1
  142.1004 27 2
  150.9553 12 1
  157.087 15.1 1
  160.9955 40 3
  163.0671 217.9 21
  166.9698 15.1 1
  177.0784 102.7 10
  181.0479 35.3 3
  190.0824 44.3 4
  207.0888 28 2
  208.0935 31.2 3
  221.0273 24.2 2
  247.9822 43.1 4
  250.0958 17.2 1
//