ACCESSION: MSBNK-Eawag-EQ330455
RECORD_TITLE: Adenosine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-765c0fccf80d24951ef9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0145 C3HN2- 1 65.0145 -0.18
  68.0255 C2H2N3- 1 68.0254 0.58
  79.0176 C3HN3- 1 79.0176 0.31
  80.0254 C3H2N3- 1 80.0254 -0.51
  92.0255 C4H2N3- 1 92.0254 0.32
  107.0363 C4H3N4- 1 107.0363 0.28
  117.0206 C5HN4- 1 117.0207 -0.94
  133.0396 C5H3N5- 1 133.0394 1.48
  134.0472 C5H4N5- 1 134.0472 0.23
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0145 9604 16
  68.0255 3044.5 5
  79.0176 787.9 1
  80.0254 4949 8
  92.0255 76510.8 128
  107.0363 264505.9 444
  117.0206 852 1
  133.0396 1149.1 1
  134.0472 594314.8 999
//