ACCESSION: MSBNK-Washington_State_Univ-BML01230
RECORD_TITLE: Nebularine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.250

CH$NAME: Nebularine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₄O₄
CH$EXACT_MASS: 252.085855
CH$SMILES: C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2
CH$LINK: CAS 550-33-4
CH$LINK: CHEMSPIDER 217498
CH$LINK: PUBCHEM CID:248425
CH$LINK: INCHIKEY MRWXACSTFXYYMV-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.825
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 121
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0932
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00y0-0900000000-e3a077bcd64184c0deba
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.035 686 633
  119.0571 42 39
  119.2998 20 18
  120.0371 105 97
  121.0504 1082 999
  121.0781 43 40
  122.1751 34 31
  136.0611 921 850
  136.0913 22 20
  137.0582 27 25
  137.0687 86 79
//