ACCESSION: MSBNK-Antwerp_Univ-METOX_P103004_FB57
RECORD_TITLE: PTERIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1030

CH$NAME: PTERIN
CH$NAME: CID 73000
CH$NAME: 2-amino-1H-pteridin-4-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₅N₅O
CH$EXACT_MASS: 163.04941
CH$SMILES: NC1=NC2=NC=CN=C2C(=O)N1
CH$IUPAC: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
CH$LINK: CAS 938-42-1
CH$LINK: CHEBI 18265
CH$LINK: KEGG C00715
CH$LINK: PUBCHEM CID:73000
CH$LINK: INCHIKEY HNXQXTQTPAJEJL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65806
CH$LINK: COMPTOX DTXSID40176894

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0567
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27424
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 3.4.0

PK$SPLASH: splash10-014l-9000000000-4a41741360c9eed9d89c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0175 C2H2N+ 1 40.0182 -16
  43.0298 CH3N2+ 1 43.0291 17.27
  56.049 C3H6N+ 1 56.0495 -9.1
  65.0134 C3HN2+ 1 65.0134 -0.71
  68.0261 C4H4O+ 1 68.0257 7.02
  74.0169 C6H2+ 1 74.0151 24.23
  77.0386 C6H5+ 1 77.0386 0.77
  79.0294 C4H3N2+ 1 79.0291 4.35
  80.037 C4H4N2+ 1 80.0369 1.23
  92.0249 C4H2N3+ 2 92.0243 6.15
  94.0398 C4H4N3+ 2 94.04 -2.09
  95.0219 C2HN5+ 2 95.0226 -8.32
  96.0559 C4H6N3+ 1 96.0556 3.09
  121.0501 C5H5N4+ 1 121.0509 -6.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.0175 130.1 165
  43.0298 158.7 202
  56.049 64.4 82
  65.0134 99.1 126
  68.0261 783.9 999
  74.0169 13.2 16
  77.0386 110 140
  79.0294 40.2 51
  80.037 111.7 142
  92.0249 505.5 644
  94.0398 79.9 101
  95.0219 37 47
  96.0559 101.3 129
  121.0501 67.7 86
//