ACCESSION: MSBNK-MetaboLights-ML001151
RECORD_TITLE: 3'-AMP; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
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
CH$LINK: COMPTOX DTXSID40876084

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 346.0563
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0558
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$SPLASH: splash10-03di-2093000000-f9389aa723f687dcb780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9591 O3P- 1 78.9591 0.08
  96.9696 H2O4P- 1 96.9696 -0.3
  134.0472 C5H4N5- 1 134.0472 -0.06
  152.9959 C3H6O5P- 1 152.9958 0.76
  192.9902 C5H6O6P- 2 192.9907 -2.63
  211.0011 C5H8O7P- 1 211.0013 -0.82
  328.0444 C10H11N5O6P- 1 328.0452 -2.48
  346.0559 C10H13N5O7P- 1 346.0558 0.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.9591 78706.1 224
  96.9696 15287.5 43
  134.0472 33703.4 96
  152.9959 689.3 1
  192.9902 413.3 1
  211.0011 349923.2 999
  328.0444 371.8 1
  346.0559 132872.5 379
//