ACCESSION: MSBNK-LCSB-LU030604
RECORD_TITLE: 2-Methyl-4-amino-6-methoxy-s-triazine; LC-ESI-QFT; MS2; CE: 60; 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 306
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2653
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2651
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-Methyl-4-amino-6-methoxy-s-triazine
CH$NAME: 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
CH$NAME: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8N4O
CH$EXACT_MASS: 140.0698
CH$SMILES: COC1=NC(C)=NC(N)=N1
CH$IUPAC: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
CH$LINK: CAS
1122-73-2
CH$LINK: CHEBI
83511
CH$LINK: PUBCHEM
CID:15466
CH$LINK: INCHIKEY
NXFQWRWXEYTOTK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
14716
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 5.041 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 141.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13060482.40625
MS$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$SPLASH: splash10-0a4l-9500000000-37ce349428bd069f4460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.17
57.0447 C2H5N2+ 1 57.0447 -0.5
58.0287 C2H4NO+ 1 58.0287 -0.37
60.0443 C2H6NO+ 1 60.0444 -1.51
68.0243 C2H2N3+ 1 68.0243 -1.02
69.0082 C2HN2O+ 1 69.0083 -1.74
73.0758 C3H9N2+ 1 73.076 -2.76
82.04 C3H4N3+ 1 82.04 -0.26
83.0239 C3H3N2O+ 1 83.024 -0.6
84.0556 C3H6N3+ 1 84.0556 -0.14
85.0396 C3H5N2O+ 1 85.0396 -0.59
100.0505 C3H6N3O+ 1 100.0505 -0.65
124.0503 C5H6N3O+ 1 124.0505 -1.75
141.077 C5H9N4O+ 1 141.0771 -0.73
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
56.0495 580021 277
57.0447 2089885.1 999
58.0287 333825.1 159
60.0443 7438 3
68.0243 106651.1 50
69.0082 20541 9
73.0758 6062.1 2
82.04 11661 5
83.0239 89074.4 42
84.0556 55906.8 26
85.0396 451308.8 215
100.0505 415095.8 198
124.0503 7584.1 3
141.077 1932882.6 923
//
