ACCESSION: MSBNK-Antwerp_Univ-METOX_P100303_FB57
RECORD_TITLE: ADENOSINE23CYCLICPHOSPHATE; 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 1003
CH$NAME: ADENOSINE23CYCLICPHOSPHATE
CH$NAME: Adenosine 2`,3`-cyclic phosphate
CH$NAME: [4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C10H12N5O6P
CH$EXACT_MASS: 329.0525
CH$SMILES: NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12
CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)
CH$LINK: CAS
634-01-5
CH$LINK: CHEBI
175195
CH$LINK: PUBCHEM
CID:2024
CH$LINK: INCHIKEY
KMYWVDDIPVNLME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1947
AC$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 40-970
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 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 330.0598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83688
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-5900000000-f5b0ac27190793617ab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
44.0488 C2H6N+ 1 44.0495 -14.77
62.9641 O2P+ 1 62.963 16.8
67.0157 C2HN3+ 1 67.0165 -12.24
69.0333 C4H5O+ 3 69.0335 -3.11
80.9725 H2O3P+ 1 80.9736 -13.88
84.0818 CH13N2P+ 2 84.0811 8.52
85.0307 H8NO2P+ 1 85.0287 23.86
85.0837 H11N3O2+ 1 85.0846 -10.04
87.0433 C2H5N3O+ 3 87.0427 7
94.9863 HNO5+ 1 94.9849 14.29
97.0267 C3H3N3O+ 4 97.0271 -3.62
98.984 H4O4P+ 2 98.9842 -1.74
99.9998 H4O6+ 2 100.0002 -4.47
100.095 H12N4O2+ 1 100.0955 -5.19
110.9958 H4N2O3P+ 3 110.9954 3.35
115.0341 H7N2O5+ 1 115.0349 -7.4
119.033 C2H5N3O3+ 5 119.0325 4.14
122.982 H2N3O3P+ 3 122.9828 -6.86
136.0588 C2H8N4O3+ 4 136.0591 -1.8
137.0712 C3H12N3OP+ 4 137.0713 -0.3
138.0244 H4N5O4+ 5 138.0258 -9.8
147.0656 C6H11O4+ 7 147.0652 3.03
148.0487 H11N3O4P+ 8 148.0482 3.58
148.99 C6H2N2OP+ 4 148.9899 0.47
158.0627 CH10N4O5+ 5 158.0646 -12.08
164.9778 C10NP+ 3 164.9763 9.15
178.0969 C9H12N3O+ 2 178.0975 -3.15
184.0195 C10H5N2P+ 5 184.0185 5.42
186.0698 C8H13NO2P+ 4 186.0678 10.57
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
44.0488 82.5 16
62.9641 185.2 37
67.0157 17.2 3
69.0333 1003.6 204
80.9725 629 128
84.0818 119 24
85.0307 10.1 2
85.0837 60 12
87.0433 102.7 20
94.9863 123.4 25
97.0267 246.2 50
98.984 1421.4 289
99.9998 12.1 2
100.095 62 12
110.9958 42.8 8
115.0341 7 1
119.033 1087.3 221
122.982 120.9 24
136.0588 4906.4 999
137.0712 32.4 6
138.0244 17.5 3
147.0656 119.5 24
148.0487 47 9
148.99 9.1 1
158.0627 21.4 4
164.9778 104 21
178.0969 9.8 1
184.0195 10.4 2
186.0698 18.2 3
//
