MassBank Record: RP031303



 1-Methyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031303
RECORD_TITLE: 1-Methyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 313

CH$NAME: 1-Methyladenosine CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C11H15N5O4 CH$EXACT_MASS: 281.1124 CH$SMILES: Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.629 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1192 MS$FOCUSED_ION: PRECURSOR_M/Z 282.1197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0udi-0900000000-c8668fdb2802ffb9f910 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 55.017 524 5 57.0331 628 6 61.0281 318 3 67.0993 108 1 69.0332 1122 11 69.0452 156 1 71.0121 808 8 73.0276 534 5 76.0157 96 1 79.0269 262 2 81.0444 214 2 85.028 652 6 89.0108 124 1 92.0247 232 2 94.0397 1674 17 96.0552 138 1 97.0292 214 2 106.0402 202 2 108.0552 326 3 109.0506 2642 28 112.0345 120 1 112.0525 118 1 119.0342 362 3 123.0653 386 4 133.0508 1172 12 134.0539 100 1 135.0512 212 2 141.1211 100 1 144.0735 102 1 148.0603 108 1 150.0769 94238 999 151.0798 5958 63 152.083 158 1 //