ACCESSION: MSBNK-Antwerp_Univ-METOX_P100703_F638
RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.19
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
CH$LINK: COMPTOX
DTXSID5022560
AC$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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-971
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 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 103740
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-0902000000-c67f56a324e626d6a575
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
41.0386 C3H5+ 1 41.0386 0.69
70.0796 CH13NP+ 1 70.078 23.06
74.0611 C3H8NO+ 1 74.06 14.17
86.0476 C3H6N2O+ 3 86.0475 1.12
94.0436 C2H9NOP+ 2 94.0416 21.36
97.0277 C3H3N3O+ 3 97.0271 6.62
106.9745 CH2NO3P+ 1 106.9767 -20.84
109.0518 C6H7NO+ 5 109.0522 -3.99
109.0969 C3H13N2O2+ 3 109.0972 -2.14
119.0324 C2H5N3O3+ 4 119.0325 -1.06
121.0491 C4H9O4+ 5 121.0495 -3.76
135.0191 C2H6N3O2P+ 5 135.0192 -1.07
136.0613 C5H6N5+ 6 136.0618 -3.51
137.125 C3H15N5O+ 1 137.1271 -15.07
138.0999 C4H14N2O3+ 4 138.0999 -0.24
184.0125 C4H9O6P+ 7 184.0131 -3.16
229.122 C8H15N5O3+ 1 229.1169 21.95
348.0697 C10H15N5O7P+ 1 348.0704 -1.79
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41.0386 76 7
70.0796 23.6 2
74.0611 31.7 3
86.0476 15 1
94.0436 60.2 6
97.0277 441 44
106.9745 26.3 2
109.0518 32 3
109.0969 127.2 12
119.0324 114.1 11
121.0491 76.3 7
135.0191 18.8 1
136.0613 9905.2 999
137.125 28.6 2
138.0999 11.2 1
184.0125 13 1
229.122 50.1 5
348.0697 2496.9 251
//
