ACCESSION: MSBNK-LCSB-LU023103
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 45; 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 8130
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8128
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 64932785.21875
MS$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$SPLASH: splash10-000i-2920000000-f15076e2c8d480e9800d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 -0.8
71.0603 C3H7N2+ 1 71.0604 -0.59
74.0058 C2H4NS+ 1 74.0059 -1.95
85.0509 C2H5N4+ 1 85.0509 0
85.076 C4H9N2+ 1 85.076 -0.06
91.0325 C2H7N2S+ 1 91.0324 0.15
96.0556 C4H6N3+ 1 96.0556 -0.19
102.0372 C4H8NS+ 1 102.0372 0.33
110.0462 C3H4N5+ 1 110.0461 0.56
110.0714 C5H8N3+ 1 110.0713 0.92
113.0822 C4H9N4+ 1 113.0822 -0.05
116.0277 C3H6N3S+ 1 116.0277 0.09
138.0775 C5H8N5+ 1 138.0774 0.48
138.1026 C7H12N3+ 1 138.1026 0
144.059 C5H10N3S+ 1 144.059 0.21
158.0495 C4H8N5S+ 1 158.0495 0.27
158.0746 C6H12N3S+ 1 158.0746 -0.45
169.0544 C6H9N4S+ 1 169.0542 0.87
171.0571 C5H9N5S+ 1 171.0573 -1.5
180.1243 C8H14N5+ 1 180.1244 -0.18
184.0656 C6H10N5S+ 1 184.0651 2.39
186.0808 C6H12N5S+ 1 186.0808 0.19
200.0971 C7H14N5S+ 1 200.0964 3.31
228.1278 C9H18N5S+ 1 228.1277 0.19
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
68.0243 570555.5 22
71.0603 1373237.1 54
74.0058 190633.3 7
85.0509 132318.3 5
85.076 179708 7
91.0325 2517871.2 100
96.0556 3727358.8 148
102.0372 200243.1 7
110.0462 59243.9 2
110.0714 69951.7 2
113.0822 383994.2 15
116.0277 1417111.5 56
138.0775 1503631.8 59
138.1026 1035684 41
144.059 1179823.9 46
158.0495 1213938.2 48
158.0746 169532.7 6
169.0544 26964.5 1
171.0571 63910.2 2
180.1243 197157.4 7
184.0656 32720.9 1
186.0808 25117542 999
200.0971 58664.4 2
228.1278 7894704 313
//
