ACCESSION: MSBNK-LCSB-LU028703
RECORD_TITLE: Dimethametryn; 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 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 9090
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9088
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.321 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 19364817.5
MS$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$SPLASH: splash10-000i-2910000000-317b847838a8774fdd5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.54
68.0242 C2H2N3+ 1 68.0243 -1.36
70.0651 C4H8N+ 1 70.0651 -0.28
71.0603 C3H7N2+ 1 71.0604 -0.69
71.0855 C5H11+ 1 71.0855 -0.66
74.0057 C2H4NS+ 1 74.0059 -2.98
85.0509 C2H5N4+ 1 85.0509 -0.08
88.0756 C2H8N4+ 1 88.0743 14.55
91.0324 C2H7N2S+ 1 91.0324 -0.1
96.0556 C4H6N3+ 1 96.0556 -0.35
102.0372 C4H8NS+ 1 102.0372 0.4
102.0913 C3H10N4+ 1 102.09 12.31
110.046 C3H4N5+ 1 110.0461 -1.52
113.0821 C4H9N4+ 1 113.0822 -0.52
116.0277 C3H6N3S+ 1 116.0277 -0.17
138.0774 C5H8N5+ 1 138.0774 -0.07
144.059 C5H10N3S+ 1 144.059 -0.01
158.0495 C4H8N5S+ 1 158.0495 0.07
166.1337 C9H16N3+ 1 166.1339 -0.84
171.0574 C5H9N5S+ 1 171.0573 0.37
184.0651 C6H10N5S+ 1 184.0651 -0.1
186.0808 C6H12N5S+ 1 186.0808 -0.22
208.1557 C10H18N5+ 1 208.1557 0.3
256.1589 C11H22N5S+ 1 256.159 -0.44
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0699 11745.8 1
68.0242 111856.3 10
70.0651 20303.3 1
71.0603 402925.8 36
71.0855 470014.9 43
74.0057 30391.9 2
85.0509 41104.1 3
88.0756 39433.8 3
91.0324 898470.8 82
96.0556 825415.1 75
102.0372 64841 5
102.0913 26543 2
110.046 18915.6 1
113.0821 114335.5 10
116.0277 389412.5 35
138.0774 373087.8 34
144.059 271129.9 24
158.0495 417872.2 38
166.1337 36925.9 3
171.0574 21807.7 1
184.0651 12362.3 1
186.0808 10918127 999
208.1557 15226.9 1
256.1589 2231581.8 204
//
