ACCESSION: MSBNK-NaToxAq-NA001561
RECORD_TITLE: 2-O-Methyladenosine; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5

CH$NAME: 2-O-Methyladenosine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.1124
CH$SMILES: COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12
CH$IUPAC: InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)
CH$LINK: INCHIKEY FPUGCISOLXNPPC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:317398
CH$LINK: COMPTOX DTXSID40312038

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.705 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 128.143
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-000i-0900000000-3d6de430a0e7f30beb48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -1.58
  69.0335 C4H5O+ 1 69.0335 -0.27
  73.065 C4H9O+ 1 73.0648 2.19
  75.0441 C3H7O2+ 1 75.0441 -0.04
  85.0285 C4H5O2+ 1 85.0284 0.92
  87.0441 C4H7O2+ 1 87.0441 0.02
  94.04 C4H4N3+ 1 94.04 0.36
  101.0597 C5H9O2+ 1 101.0597 -0.02
  109.051 C4H5N4+ 1 109.0509 0.86
  119.0353 C5H3N4+ 1 119.0352 0.3
  136.0618 C5H6N5+ 1 136.0618 0.22
  137.046 C5H5N4O+ 1 137.0458 1.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.049 1494.8 4
  69.0335 12159.1 39
  73.065 1308.3 4
  75.0441 2545.3 8
  85.0285 1582.1 5
  87.0441 2582.6 8
  94.04 15213.6 49
  101.0597 3004.4 9
  109.051 2523.1 8
  119.0353 46782.8 152
  136.0618 306090.8 999
  137.046 5947.5 19
//