ACCESSION: MSBNK-Antwerp_Univ-METOX_P100102_FB57
RECORD_TITLE: 1METHYLADENOSINE; 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 1001

CH$NAME: 1METHYLADENOSINE
CH$NAME: 1-Methyladenosine
CH$NAME: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.1124
CH$SMILES: CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N
CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS 15763-06-1
CH$LINK: CHEBI 16020
CH$LINK: KEGG C02494
CH$LINK: PUBCHEM CID:27476
CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N
CH$LINK: CHEMSPIDER 17216227

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.564 min
AC$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 282.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 749188
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$SPLASH: splash10-0udi-1900000000-fdab410dcbc4775872ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0178 C2H2N+ 1 40.0182 -10.46
  41.0389 C3H5+ 1 41.0386 7.2
  42.0344 C2H4N+ 1 42.0338 14.56
  53.0134 C2HN2+ 1 53.0134 0.45
  61.0281 C2H5O2+ 2 61.0284 -5.22
  65.0133 C3HN2+ 1 65.0134 -1.55
  67.0304 C3H3N2+ 1 67.0291 20.3
  71.0128 C3H3O2+ 2 71.0128 0.1
  73.0289 C3H5O2+ 1 73.0284 6.67
  79.028 C4H3N2+ 2 79.0291 -14.2
  81.043 CH7NO3+ 2 81.042 11.99
  82.0397 C3H4N3+ 2 82.04 -3.29
  85.0275 C2H3N3O+ 2 85.0271 4.58
  86.0965 C5H12N+ 1 86.0964 0.69
  92.0239 C4H2N3+ 3 92.0243 -4.34
  94.0403 C4H4N3+ 2 94.04 3.09
  96.054 CH8N2O3+ 2 96.0529 11.45
  104.0241 C5H2N3+ 3 104.0243 -2.2
  105.0383 CH5N4O2+ 1 105.0407 -23.17
  106.0385 C2H6N2O3+ 3 106.0373 11.35
  108.0464 C6H6NO+ 1 108.0444 18.23
  109.049 C3H9O4+ 3 109.0495 -4.79
  115.0318 C7H3N2+ 1 115.0291 24.07
  119.0323 C2H5N3O3+ 3 119.0325 -1.78
  120.0591 C8H8O+ 1 120.057 17.89
  121.0482 C2H7N3O3+ 3 121.0482 0.35
  123.0648 C4H11O4+ 3 123.0652 -3.4
  133.0499 C5H9O4+ 4 133.0495 3.1
  134.0486 C7H6N2O+ 2 134.0475 8.2
  135.0538 C5H5N5+ 4 135.0539 -0.94
  148.06 C5H10NO4+ 4 148.0604 -3.19
  150.0763 C5H12NO4+ 4 150.0761 1.47
  151.9953 C4N4O3+ 2 151.9965 -7.69
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  40.0178 94.1 1
  41.0389 305.8 5
  42.0344 321.3 5
  53.0134 76.1 1
  61.0281 504.3 8
  65.0133 159.1 2
  67.0304 444.8 7
  71.0128 742.1 12
  73.0289 534.8 8
  79.028 181.1 2
  81.043 473.9 7
  82.0397 1774.9 29
  85.0275 621.8 10
  86.0965 127.8 2
  92.0239 762.2 12
  94.0403 4577.9 75
  96.054 603.4 9
  104.0241 119.1 1
  105.0383 69 1
  106.0385 698.1 11
  108.0464 1338.8 21
  109.049 5939 97
  115.0318 72 1
  119.0323 2078.3 34
  120.0591 123.1 2
  121.0482 427.1 7
  123.0648 3932 64
  133.0499 5968 97
  134.0486 479.5 7
  135.0538 1281 21
  148.06 798 13
  150.0763 60930.5 999
  151.9953 86.5 1
//