ACCESSION: MSBNK-Antwerp_Univ-METOX_P103003_EF88
RECORD_TITLE: PTERIN; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min
AC$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 50145
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$SPLASH: splash10-014l-9800000000-d02f03da1cb8924af7e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0433 C3H5N2+ 1 69.0447 -21.04
  91.0193 C6H3O+ 1 91.0178 15.84
  92.0225 C4H2N3+ 1 92.0243 -19.35
  94.0389 C4H4N3+ 1 94.04 -11.91
  96.0542 C4H6N3+ 1 96.0556 -15.11
  107.0371 C6H5NO+ 2 107.0366 4.81
  119.0324 C5H3N4+ 1 119.0352 -23.87
  164.0552 C6H6N5O+ 1 164.0567 -9.21
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0433 227.8 123
  91.0193 7 3
  92.0225 1356.9 732
  94.0389 199.2 107
  96.0542 547.6 295
  107.0371 3 1
  119.0324 1849.6 999
  164.0552 375.1 202
//