MassBank Record: ML001101

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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)

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$EXACT_MASS: 347.06310000000001991793396882712841033935546875
CH$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$LINK: CHEMSPIDER 37610
CH$LINK: COMPTOX DTXSID40876084
CH$LINK: INCHIKEY LNQVTSROQXJCDD-KQYNXXCUSA-N
CH$LINK: KEGG C01367
CH$LINK: PUBCHEM CID:41211

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-000i-1900000000-3070b457af9f8caf95ae
PK$ANNOTATION: 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
//