ACCESSION: MSBNK-LCSB-LU028706
RECORD_TITLE: Dimethametryn; 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 287
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 9033
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9032
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Dimethametryn
CH$NAME: 4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H21N5S
CH$EXACT_MASS: 255.1518
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C(C)C)=N1
CH$IUPAC: InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
CH$LINK: CAS
22936-75-0
CH$LINK: CHEBI
81813
CH$LINK: KEGG
C18537
CH$LINK: PUBCHEM
CID:31573
CH$LINK: INCHIKEY
IKYICRRUVNIHPP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29282
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.321 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 256.159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19057360.84375
MS$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$SPLASH: splash10-01b9-9100000000-c0cfda40a57a73793491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.1
57.0447 C2H5N2+ 1 57.0447 -0.03
57.0699 C4H9+ 1 57.0699 -0.06
68.0243 C2H2N3+ 1 68.0243 -0.8
70.04 C2H4N3+ 1 70.04 0.34
70.0651 C4H8N+ 1 70.0651 0.16
71.0603 C3H7N2+ 1 71.0604 -0.8
74.0058 C2H4NS+ 1 74.0059 -0.92
79.021 H5N3S+ 1 79.0199 14.91
85.0509 C2H5N4+ 1 85.0509 -0.17
91.0324 C2H7N2S+ 1 91.0324 -0.18
96.0556 C4H6N3+ 1 96.0556 -0.51
99.001 C3H3N2S+ 1 99.0011 -1.21
102.0372 C4H8NS+ 1 102.0372 -0.19
102.0912 C3H10N4+ 1 102.09 12.08
110.0461 C3H4N5+ 1 110.0461 -0.2
113.0821 C4H9N4+ 1 113.0822 -0.99
116.0277 C3H6N3S+ 1 116.0277 -0.3
130.0434 C4H8N3S+ 1 130.0433 0.76
138.0774 C5H8N5+ 1 138.0774 -0.29
143.0258 C3H5N5S+ 1 143.026 -1.48
144.059 C5H10N3S+ 1 144.059 -0.11
156.034 C4H6N5S+ 1 156.0338 0.82
158.0495 C4H8N5S+ 1 158.0495 0.07
170.0497 C5H8N5S+ 1 170.0495 1.16
184.065 C6H10N5S+ 1 184.0651 -0.76
186.0808 C6H12N5S+ 1 186.0808 0.27
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0542 17847.6 4
57.0447 7079.9 1
57.0699 8053.6 2
68.0243 3761991.8 999
70.04 10268.2 2
70.0651 10560.2 2
71.0603 1676275.6 445
74.0058 1243029.9 330
79.021 6284.7 1
85.0509 439008.2 116
91.0324 1126823.8 299
96.0556 1285798.2 341
99.001 13028.7 3
102.0372 36979.7 9
102.0912 3944.6 1
110.0461 223030.8 59
113.0821 84976.7 22
116.0277 845811.3 224
130.0434 6017.1 1
138.0774 205572.2 54
143.0258 10064.4 2
144.059 167952.4 44
156.034 4001.1 1
158.0495 141511.5 37
170.0497 5348.7 1
184.065 5642.3 1
186.0808 145915.2 38
//
