ACCESSION: MSBNK-LCSB-LU023104
RECORD_TITLE: Ametryn; 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 231
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 8114
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8112
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ametryn
CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17N5S
CH$EXACT_MASS: 227.1205
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS
834-12-8
CH$LINK: CHEBI
22472
CH$LINK: KEGG
C18700
CH$LINK: PUBCHEM
CID:13263
CH$LINK: INCHIKEY
RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12705
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44573437.6875
MS$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$SPLASH: splash10-00kv-8900000000-ad44bbc73ce0d3299b2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -3.93
68.0243 C2H2N3+ 1 68.0243 -0.68
71.0603 C3H7N2+ 1 71.0604 -0.8
74.0058 C2H4NS+ 1 74.0059 -1.02
85.0509 C2H5N4+ 1 85.0509 0
85.076 C4H9N2+ 1 85.076 -0.42
91.0324 C2H7N2S+ 1 91.0324 -0.1
96.0556 C4H6N3+ 1 96.0556 -0.35
102.0372 C4H8NS+ 1 102.0372 -0.27
110.0461 C3H4N5+ 1 110.0461 0.01
110.0711 C5H8N3+ 1 110.0713 -1.22
113.0822 C4H9N4+ 1 113.0822 -0.18
116.0277 C3H6N3S+ 1 116.0277 -0.17
130.043 C4H8N3S+ 1 130.0433 -2.88
138.0774 C5H8N5+ 1 138.0774 0.04
138.1024 C7H12N3+ 1 138.1026 -1.55
140.0927 C5H10N5+ 1 140.0931 -2.54
143.0254 C3H5N5S+ 1 143.026 -4.36
144.059 C5H10N3S+ 1 144.059 -0.01
158.0495 C4H8N5S+ 1 158.0495 -0.02
169.0542 C6H9N4S+ 1 169.0542 -0.13
171.057 C5H9N5S+ 1 171.0573 -1.77
180.1242 C8H14N5+ 1 180.1244 -0.85
184.0648 C6H10N5S+ 1 184.0651 -2.09
186.0808 C6H12N5S+ 1 186.0808 -0.06
200.0965 C7H14N5S+ 1 200.0964 0.11
228.1277 C9H18N5S+ 1 228.1277 -0.21
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0649 10756.6 1
68.0243 3103680.2 304
71.0603 3967496 389
74.0058 804046.1 78
85.0509 658024.1 64
85.076 210274.9 20
91.0324 5230934.5 513
96.0556 7128375.5 699
102.0372 281107.9 27
110.0461 347781.5 34
110.0711 74651.4 7
113.0822 661719.9 64
116.0277 3241193.5 318
130.043 10815 1
138.0774 2339059.5 229
138.1024 260745.5 25
140.0927 38225.9 3
143.0254 13560.5 1
144.059 1758924.8 172
158.0495 1736002.5 170
169.0542 41801.4 4
171.057 49847 4
180.1242 72435.2 7
184.0648 45840.7 4
186.0808 10175218 999
200.0965 22441.7 2
228.1277 575301.9 56
//
