ACCESSION: MSBNK-Eawag-EQ330456
RECORD_TITLE: Adenosine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3304

CH$NAME: Adenosine
CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.09675
CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: KEGG C00212
CH$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: CHEMSPIDER 54923
CH$LINK: COMPTOX DTXSID1022558

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 312.0952
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0895
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-053r-2900000000-2f0ca594f7cc031e54e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0065 C3N2- 1 64.0067 -2.6
  65.0145 C3HN2- 1 65.0145 -0.33
  66.0097 C2N3- 1 66.0098 -0.46
  68.0254 C2H2N3- 1 68.0254 -0.16
  80.0255 C3H2N3- 1 80.0254 0.37
  92.0255 C4H2N3- 1 92.0254 0.32
  106.0285 C4H2N4- 1 106.0285 0.33
  107.0363 C4H3N4- 1 107.0363 0.28
  133.0395 C5H3N5- 1 133.0394 0.57
  134.0472 C5H4N5- 1 134.0472 0.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  64.0065 485.2 1
  65.0145 18631.3 64
  66.0097 787.6 2
  68.0254 7192.9 24
  80.0255 4388.4 15
  92.0255 96073 331
  106.0285 840.8 2
  107.0363 254977.7 880
  133.0395 1062.2 3
  134.0472 289356.2 999
//