ACCESSION: MSBNK-Antwerp_Univ-METOX_P100305_EF88
RECORD_TITLE: ADENOSINE23CYCLICPHOSPHATE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$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 179569
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$SPLASH: splash10-000i-2900000000-422a78fe032ad1b960bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -2.01
  57.0712 H12NP+ 2 57.0702 18.32
  69.0348 H8NOP+ 2 69.0338 14.45
  80.9724 H2O3P+ 1 80.9736 -15.38
  84.0794 C2H12O3+ 3 84.0781 15.58
  85.0295 H8NO2P+ 2 85.0287 8.66
  88.0714 CH12O4+ 1 88.073 -18.25
  89.0668 H11NO4+ 1 89.0683 -15.87
  94.0379 CH6N2O3+ 2 94.0373 6.56
  98.9846 H4O4P+ 3 98.9842 4.06
  101.0075 H5O6+ 2 101.0081 -5.24
  104.1066 C3H12N4+ 1 104.1056 9.59
  105.0699 C8H9+ 2 105.0699 0.51
  109.0476 CH7N3O3+ 2 109.0482 -5.44
  119.0339 C4H7O4+ 6 119.0339 -0.2
  136.0618 C5H6N5+ 7 136.0618 0.46
  137.0628 C4H12NO2P+ 2 137.06 20.53
  143.0336 C6H7O4+ 8 143.0339 -2.15
  148.9954 C3H3NO6+ 4 148.9955 -0.87
  149.0549 C2H7N5O3+ 5 149.0543 3.57
  164.9496 C2NO6P+ 1 164.9458 23.46
  176.0534 C4H8N4O4+ 6 176.054 -3.23
  194.9998 C10H2N3P+ 5 194.9981 8.98
  202.0758 C7H13N3O2P+ 4 202.074 9.05
  229.0886 C8H13N4O4+ 1 229.0931 -19.6
  330.0634 C10H13N5O6P+ 1 330.0598 10.97
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41.0385 22.1 1
  57.0712 80.3 4
  69.0348 1560.3 94
  80.9724 358.3 21
  84.0794 254.4 15
  85.0295 139.1 8
  88.0714 58.5 3
  89.0668 45.1 2
  94.0379 39.4 2
  98.9846 1663.5 100
  101.0075 17 1
  104.1066 51 3
  105.0699 106.1 6
  109.0476 84.2 5
  119.0339 538 32
  136.0618 16530.2 999
  137.0628 276.8 16
  143.0336 19.6 1
  148.9954 103.6 6
  149.0549 18 1
  164.9496 19 1
  176.0534 37 2
  194.9998 155.8 9
  202.0758 282.7 17
  229.0886 17.8 1
  330.0634 1522.8 92
//