ACCESSION: MSBNK-LCSB-LU028704
RECORD_TITLE: Dimethametryn; 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 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 9089
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9087
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 21057185.59375
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$SPLASH: splash10-000i-6900000000-290afe5a564f64a792ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.81
  57.0699 C4H9+ 1 57.0699 0.21
  68.0243 C2H2N3+ 1 68.0243 -0.57
  70.0651 C4H8N+ 1 70.0651 0.05
  71.0603 C3H7N2+ 1 71.0604 -0.69
  71.0855 C5H11+ 1 71.0855 -0.66
  74.0058 C2H4NS+ 1 74.0059 -1.02
  85.0509 C2H5N4+ 1 85.0509 -0.17
  91.0324 C2H7N2S+ 1 91.0324 -0.01
  96.0556 C4H6N3+ 1 96.0556 -0.19
  102.0372 C4H8NS+ 1 102.0372 -0.19
  102.0913 C3H10N4+ 1 102.09 12.31
  110.0461 C3H4N5+ 1 110.0461 0.14
  113.0821 C4H9N4+ 1 113.0822 -0.52
  116.0277 C3H6N3S+ 1 116.0277 -0.11
  130.0435 C4H8N3S+ 1 130.0433 0.99
  131.0387 C3H7N4S+ 1 131.0386 0.8
  138.0774 C5H8N5+ 1 138.0774 0.04
  140.0928 C5H10N5+ 1 140.0931 -1.77
  143.0259 C3H5N5S+ 1 143.026 -0.94
  144.059 C5H10N3S+ 1 144.059 -0.01
  158.0495 C4H8N5S+ 1 158.0495 0.07
  169.0542 C6H9N4S+ 1 169.0542 -0.04
  171.0574 C5H9N5S+ 1 171.0573 0.28
  184.0651 C6H10N5S+ 1 184.0651 -0.27
  186.0808 C6H12N5S+ 1 186.0808 -0.06
  198.0811 C7H12N5S+ 1 198.0808 1.67
  256.1589 C11H22N5S+ 1 256.159 -0.68
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0543 12048.6 2
  57.0699 12876.2 2
  68.0243 780830.7 131
  70.0651 23420 3
  71.0603 1622134.4 272
  71.0855 346523.7 58
  74.0058 276533.5 46
  85.0509 289571.8 48
  91.0324 2619395.2 440
  96.0556 2052639.6 345
  102.0372 142600.3 23
  102.0913 15774.1 2
  110.0461 133511.1 22
  113.0821 335675.7 56
  116.0277 1070766 180
  130.0435 6075.3 1
  131.0387 6105.3 1
  138.0774 990189 166
  140.0928 21839 3
  143.0259 7078.5 1
  144.059 753772.2 126
  158.0495 872765.2 146
  169.0542 18031.7 3
  171.0574 21476.4 3
  184.0651 18534.4 3
  186.0808 5936137 999
  198.0811 9061.5 1
  256.1589 142210.5 23
//