ACCESSION: MSBNK-LCSB-LU004705
RECORD_TITLE: Terbutryn; LC-ESI-QFT; MS2; CE: 75; 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 47
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8567
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8565
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5S
CH$EXACT_MASS: 241.1361
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)(C)C)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS
886-50-0
CH$LINK: CHEBI
44156
CH$LINK: KEGG
C18811
CH$LINK: PUBCHEM
CID:13450
CH$LINK: INCHIKEY
IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12874
AC$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 75
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$CHROMATOGRAPHY: RETENTION_TIME 16.520 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57219443.21875
MS$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$SPLASH: splash10-01bm-9400000000-9f85db37b5bfa3ff9152
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.29
61.0106 C2H5S+ 1 61.0106 -0.27
62.0186 C2H6S+ 1 62.0185 2.49
68.0243 C2H2N3+ 1 68.0243 -0.62
70.04 C2H4N3+ 1 70.04 0.11
71.0603 C3H7N2+ 1 71.0604 -0.59
74.0058 C2H4NS+ 1 74.0059 -0.72
85.0509 C2H5N4+ 1 85.0509 -0.06
91.0324 C2H7N2S+ 1 91.0324 -0.1
96.0556 C4H6N3+ 1 96.0556 -0.43
99.0012 C3H3N2S+ 1 99.0011 0.27
102.0372 C4H8NS+ 1 102.0372 -0.25
110.0461 C3H4N5+ 1 110.0461 -0.02
112.0615 C3H6N5+ 1 112.0618 -2.18
113.0821 C4H9N4+ 1 113.0822 -0.6
116.0277 C3H6N3S+ 1 116.0277 -0.3
131.0392 C3H7N4S+ 1 131.0386 4.73
138.0774 C5H8N5+ 1 138.0774 -0.08
140.093 C5H10N5+ 1 140.0931 -0.69
143.0258 C3H5N5S+ 1 143.026 -1.79
144.059 C5H10N3S+ 1 144.059 -0.1
158.0494 C4H8N5S+ 1 158.0495 -0.28
159.0703 C5H11N4S+ 1 159.0699 2.69
169.0539 C6H9N4S+ 1 169.0542 -1.98
171.0574 C5H9N5S+ 1 171.0573 0.24
184.0652 C6H10N5S+ 1 184.0651 0.26
186.0808 C6H12N5S+ 1 186.0808 -0.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0699 534614.8 79
61.0106 48466.5 7
62.0186 10166.5 1
68.0243 6121775 912
70.04 28466.2 4
71.0603 6702557 999
74.0058 2323958.2 346
85.0509 1607020.2 239
91.0324 6633437.5 988
96.0556 6210341 925
99.0012 24916.1 3
102.0372 299610.3 44
110.0461 1072311.6 159
112.0615 10313.3 1
113.0821 622139.2 92
116.0277 3140311 468
131.0392 11179.6 1
138.0774 2048066.6 305
140.093 39022.2 5
143.0258 23611.2 3
144.059 1598441.4 238
158.0494 1460532.8 217
159.0703 11159.8 1
169.0539 23538.4 3
171.0574 39293.5 5
184.0652 26104.3 3
186.0808 3447880.8 513
//
