ACCESSION: MSBNK-Antwerp_Univ-METOX_P101701_F638
RECORD_TITLE: THIOPURINE S-METHYLETHER; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1017

CH$NAME: THIOPURINE S-METHYLETHER
CH$NAME: 6-Methylmercaptopurine
CH$NAME: 6-methylsulfanyl-7H-purine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₆N₄S
CH$EXACT_MASS: 166.0313
CH$SMILES: CSC1=NC=NC2=C1NC=N2
CH$IUPAC: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
CH$LINK: CAS 50-66-8
CH$LINK: CHEBI 28279
CH$LINK: KEGG C16614
CH$LINK: PUBCHEM CID:5778
CH$LINK: INCHIKEY UIJIQXGRFSPYQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5574

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 167.0403
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14830831
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$SPLASH: splash10-014i-0900000000-7cae721283cef0b5483b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0128 C3HN2+ 1 65.0134 -10.21
  67.0279 C3H3N2+ 1 67.0291 -17.78
  70.9823 C2HNS+ 1 70.9824 -1.36
  71.9892 C2H2NS+ 1 71.9902 -14.61
  79.0289 C4H3N2+ 1 79.0291 -2.27
  81.0329 C3H3N3+ 1 81.0321 9.07
  92.0232 C4H2N3+ 1 92.0243 -11.77
  93.0301 C4H3N3+ 1 93.0321 -21.82
  94.039 C4H4N3+ 1 94.04 -10.69
  98.9996 C3H3N2S+ 1 99.0011 -15.88
  106.0384 C5H4N3+ 1 106.04 -14.79
  107.0462 C5H5N3+ 1 107.0478 -14.96
  108.0535 C5H6N3+ 1 108.0556 -19.28
  113.0156 C4H5N2S+ 1 113.0168 -10.26
  119.0335 C5H3N4+ 1 119.0352 -14.14
  120.0414 C5H4N4+ 1 120.043 -13.4
  121.0486 C5H5N4+ 1 121.0509 -18.56
  125.0023 C4H3N3S+ 1 125.0042 -15.62
  126.0104 C4H4N3S+ 1 126.012 -12.77
  133.049 C6H5N4+ 1 133.0509 -14.27
  134.0569 C6H6N4+ 1 134.0587 -13.61
  140.0261 C5H6N3S+ 1 140.0277 -11.43
  152.0133 C5H4N4S+ 1 152.0151 -12
  167.0365 C6H7N4S+ 1 167.0386 -12.52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0128 2774 2
  67.0279 4663.8 3
  70.9823 6582.3 5
  71.9892 4706.4 4
  79.0289 1618.5 1
  81.0329 1262 1
  92.0232 9141.7 7
  93.0301 1799.8 1
  94.039 8833 7
  98.9996 12165.2 10
  106.0384 29604.6 25
  107.0462 3805.3 3
  108.0535 1384.9 1
  113.0156 2329.9 1
  119.0335 109505.2 93
  120.0414 3072.9 2
  121.0486 13692.8 11
  125.0023 44936.1 38
  126.0104 128798 109
  133.049 25493.8 21
  134.0569 86532.3 73
  140.0261 6603.4 5
  152.0133 155285.8 132
  167.0365 1175148.2 999
//