MassBank Record: ML001101



 3'-AMP; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML001101
RECORD_TITLE: 3'-AMP; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 11

CH$NAME: 3'-AMP CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H14N5O7P CH$EXACT_MASS: 347.0631 CH$SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 CH$LINK: CHEBI 28931 CH$LINK: KEGG C01367 CH$LINK: PUBCHEM CID:41211 CH$LINK: INCHIKEY LNQVTSROQXJCDD-KQYNXXCUSA-N CH$LINK: CHEMSPIDER 37610
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.6 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 348.071 MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-000i-1900000000-3070b457af9f8caf95ae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.0284 C4H5O2+ 2 85.0284 -0.07 94.0403 H7N4P+ 2 94.0403 0.59 97.0284 C5H5O2+ 2 97.0284 -0.06 98.9841 H4O4P+ 1 98.9842 -0.42 115.039 C5H7O3+ 2 115.039 0.34 119.0353 C5H3N4+ 2 119.0352 0.82 136.0618 C5H6N5+ 1 136.0618 0.21 136.9996 C3H6O4P+ 1 136.9998 -1.47 137.0447 C4H9O5+ 1 137.0444 2.04 164.9948 C4H6O5P+ 1 164.9947 0.57 176.9949 C5H6O5P+ 1 176.9947 0.87 195.0057 C5H8O6P+ 3 195.0053 2.2 213.0158 C5H10O7P+ 1 213.0159 -0.5 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 85.0284 151668.6 47 94.0403 4145.8 1 97.0284 109676.7 34 98.9841 158696.2 49 115.039 12606 3 119.0353 33004.9 10 136.0618 3176856 999 136.9996 36532.4 11 137.0447 4687.5 1 164.9948 163959.3 51 176.9949 4988.4 1 195.0057 6512.7 2 213.0158 5459.3 1 //