ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_FB57
RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-984
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.319 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37223
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$SPLASH: splash10-000i-2900000000-7307f7041c1ced29b699
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0389 C3H5+ 1 41.0386 7.76
  68.0496 C4H6N+ 2 68.0495 1.28
  69.0335 C4H5O+ 3 69.0335 0.23
  92.0241 C4H2N3+ 4 92.0243 -2.43
  94.0413 C6H6O+ 4 94.0413 0.18
  97.0292 CH8NO2P+ 3 97.0287 5.35
  98.9942 C3HNO3+ 2 98.9951 -9.12
  109.0493 C3H9O4+ 4 109.0495 -2.47
  116.0396 C5H9OP+ 3 116.0386 9.13
  116.9981 C3H4NO2P+ 3 116.9974 5.55
  119.0346 H10NO4P+ 7 119.0342 3.61
  121.0538 C3H10N2OP+ 4 121.0525 10.25
  131.0228 C5HN5+ 7 131.0226 1.26
  136.0614 C5H6N5+ 6 136.0618 -3.05
  137.0914 C4H13N2O3+ 4 137.0921 -4.56
  148.0544 H10N3O6+ 5 148.0564 -13.47
  156.9412 NO7P+ 1 156.9407 3.05
  163.0728 CH14N3O4P+ 7 163.0716 7.09
  165.0967 CH15N3O6+ 3 165.0955 6.97
  169.0589 H14N2O6P+ 7 169.0584 2.67
  170.9821 C4H2N3O3P+ 5 170.9828 -4.14
  172.9538 C4NO5P+ 1 172.9509 16.98
  270.9717 C6H2N5O6P+ 3 270.9737 -7.45
  321.0664 C9H14N4O7P+ 1 321.0595 21.72
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.0389 129.4 55
  68.0496 52.1 22
  69.0335 267.5 115
  92.0241 46.7 20
  94.0413 61.1 26
  97.0292 311.9 134
  98.9942 3.1 1
  109.0493 123.9 53
  116.0396 17.6 7
  116.9981 106.1 45
  119.0346 303.4 130
  121.0538 16 6
  131.0228 85.6 36
  136.0614 2320 999
  137.0914 13.9 5
  148.0544 23.1 9
  156.9412 11.4 4
  163.0728 68.4 29
  165.0967 26 11
  169.0589 5 2
  170.9821 27.6 11
  172.9538 8.3 3
  270.9717 13.9 5
  321.0664 36.3 15
//