ACCESSION: MSBNK-LCSB-LU064006
RECORD_TITLE: 6-Thioguanine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 640
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1573
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1568
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 6-Thioguanine
CH$NAME: 2-amino-7H-purine-6-thiol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H5N5S
CH$EXACT_MASS: 167.0266
CH$SMILES: NC1=NC2=C(NC=N2)C(=S)N1
CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS
154-42-7
CH$LINK: CHEBI
9555
CH$LINK: CHEMSPIDER
2005804
CH$LINK: INCHIKEY
WYWHKKSPHMUBEB-UHFFFAOYSA-N
CH$LINK: KEGG
C07648
CH$LINK: PUBCHEM
CID:2723601
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.077 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0338
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6695958
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0zgi-2900000000-9272d8c8942708c184b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0291 C2H3N2+ 1 55.0291 0.34
61.0107 C2H5S+ 1 61.0106 1.11
62.0059 CH4NS+ 1 62.0059 -0.73
65.0135 C3HN2+ 1 65.0134 0.53
67.029 C3H3N2+ 1 67.0291 -0.51
68.0242 C2H2N3+ 1 68.0243 -2.42
69.9746 C2NS+ 1 69.9746 0.2
71.9902 C2H2NS+ 1 71.9902 -0.48
80.0243 C3H2N3+ 1 80.0243 -0.43
81.9746 C3NS+ 1 81.9746 -0.1
82.04 C3H4N3+ 1 82.04 0.36
83.9903 C3H2NS+ 1 83.9902 0.17
87.001 C2H3N2S+ 1 87.0011 -1.47
92.0243 C4H2N3+ 1 92.0243 0.13
93.0322 C4H3N3+ 1 93.0321 0.56
96.9855 C3HN2S+ 1 96.9855 0.42
99.0011 C3H3N2S+ 1 99.0011 0.01
107.0352 C4H3N4+ 1 107.0352 0.03
108.9855 C4HN2S+ 1 108.9855 0.25
109.0509 C4H5N4+ 1 109.0509 0.38
114.0124 C3H4N3S+ 1 114.012 2.84
123.9964 C4H2N3S+ 1 123.9964 0.28
126.0121 C4H4N3S+ 1 126.012 0.15
134.0461 C5H4N5+ 1 134.0461 -0.04
136.0618 C5H6N5+ 1 136.0618 0
141.0232 C4H5N4S+ 1 141.0229 1.69
151.0073 C5H3N4S+ 1 151.0073 0.03
168.0339 C5H6N5S+ 1 168.0338 0.17
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0291 45570.6 32
61.0107 2002.3 1
62.0059 10396.6 7
65.0135 7378 5
67.029 21779.6 15
68.0242 12616.4 8
69.9746 8406.5 5
71.9902 70790.2 49
80.0243 99703 70
81.9746 146148.2 102
82.04 21972.5 15
83.9903 160707.2 113
87.001 12779.3 9
92.0243 171754.5 121
93.0322 15459.6 10
96.9855 68990.7 48
99.0011 188914.9 133
107.0352 781499.9 550
108.9855 469295.8 330
109.0509 56381.3 39
114.0124 2596.8 1
123.9964 109549.1 77
126.0121 658960.2 464
134.0461 813196.7 573
136.0618 2696.6 1
141.0232 2582.9 1
151.0073 1417652.4 999
168.0339 74209.2 52
//
