ACCESSION: MSBNK-Eawag-EQ330406
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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
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