MassBank Record: EQ330406



 Adenosine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ330406
RECORD_TITLE: Adenosine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$FOCUSED_ION: BASE_PEAK 268.1041 MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 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: splash10-000i-1900000000-bf97b22e23b479deb25b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 1.8 57.0335 C3H5O+ 1 57.0335 0.5 61.0284 C2H5O2+ 1 61.0284 0.07 65.0133 C3HN2+ 1 65.0134 -2.53 67.029 C3H3N2+ 1 67.0291 -0.51 69.0334 C4H5O+ 1 69.0335 -1.32 71.0127 C3H3O2+ 1 71.0128 -0.79 73.0284 C3H5O2+ 1 73.0284 -0.22 82.0399 C3H4N3+ 1 82.04 -0.53 85.0284 C4H5O2+ 1 85.0284 0.17 92.0242 C4H2N3+ 1 92.0243 -0.91 94.0399 C4H4N3+ 1 94.04 -0.68 109.0508 C4H5N4+ 1 109.0509 -0.57 112.0505 C4H6N3O+ 1 112.0505 -0.07 119.0352 C5H3N4+ 1 119.0352 -0.44 136.0618 C5H6N5+ 1 136.0618 -0.01 137.0456 C5H5N4O+ 1 137.0458 -1.29 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.0179 87772.9 1 57.0335 774178 9 61.0284 339226.5 4 65.0133 319529.5 3 67.029 1558547.5 18 69.0334 817773.3 9 71.0127 1184443.4 14 73.0284 436715.2 5 82.0399 533362.2 6 85.0284 456000.3 5 92.0242 2451972 29 94.0399 7875480.5 94 109.0508 2251068.2 27 112.0505 628326.1 7 119.0352 29312092 351 136.0618 83266616 999 137.0456 12573088 150 //