ACCESSION: MSBNK-LCSB-LU028705
RECORD_TITLE: Dimethametryn; LC-ESI-QFT; MS2; CE: 75; 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 9055
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9052
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15491478.125
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$SPLASH: splash10-01bm-9400000000-9b2333be724888d8a6c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.67
  57.0448 C2H5N2+ 1 57.0447 1.24
  57.0699 C4H9+ 1 57.0699 0.47
  68.0243 C2H2N3+ 1 68.0243 -0.57
  70.0399 C2H4N3+ 1 70.04 -0.64
  70.0651 C4H8N+ 1 70.0651 -0.49
  71.0603 C3H7N2+ 1 71.0604 -0.59
  71.0855 C5H11+ 1 71.0855 -0.88
  74.0058 C2H4NS+ 1 74.0059 -0.71
  79.021 H5N3S+ 1 79.0199 14.91
  85.0509 C2H5N4+ 1 85.0509 -0.08
  91.0325 C2H7N2S+ 1 91.0324 0.07
  96.0556 C4H6N3+ 1 96.0556 -0.19
  99.001 C3H3N2S+ 1 99.0011 -1.13
  102.0372 C4H8NS+ 1 102.0372 0.11
  102.0914 C3H10N4+ 1 102.09 13.43
  110.0461 C3H4N5+ 1 110.0461 0.07
  113.0821 C4H9N4+ 1 113.0822 -0.38
  116.0277 C3H6N3S+ 1 116.0277 -0.11
  130.0434 C4H8N3S+ 1 130.0433 0.29
  131.0385 C3H7N4S+ 1 131.0386 -1.06
  138.0774 C5H8N5+ 1 138.0774 0.15
  140.0932 C5H10N5+ 1 140.0931 0.62
  143.0262 C3H5N5S+ 1 143.026 1.51
  144.059 C5H10N3S+ 1 144.059 -0.01
  156.0335 C4H6N5S+ 1 156.0338 -1.92
  158.0495 C4H8N5S+ 1 158.0495 0.17
  159.0703 C5H11N4S+ 1 159.0699 2.28
  169.0545 C6H9N4S+ 1 169.0542 1.41
  170.0494 C5H8N5S+ 1 170.0495 -0.36
  171.0573 C5H9N5S+ 1 171.0573 0.1
  184.065 C6H10N5S+ 1 184.0651 -1.01
  186.0808 C6H12N5S+ 1 186.0808 0.1
  198.0807 C7H12N5S+ 1 198.0808 -0.25
  256.1582 C11H22N5S+ 1 256.159 -3.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.0543 12263.2 6
  57.0448 3765.9 1
  57.0699 11747.3 5
  68.0243 1999500.4 999
  70.0399 5841 2
  70.0651 24415.2 12
  71.0603 1793833.5 896
  71.0855 153645.5 76
  74.0058 679804.1 339
  79.021 8200.8 4
  85.0509 444088.6 221
  91.0325 1988076.4 993
  96.0556 1858390.1 928
  99.001 5289.9 2
  102.0372 78956.9 39
  102.0914 7157.9 3
  110.0461 267954.7 133
  113.0821 201010.5 100
  116.0277 1087841.4 543
  130.0434 4840.5 2
  131.0385 3590.6 1
  138.0774 569306.1 284
  140.0932 10498.8 5
  143.0262 8753.2 4
  144.059 439741.3 219
  156.0335 4340.4 2
  158.0495 453556.8 226
  159.0703 3345.5 1
  169.0545 6067.9 3
  170.0494 6356.5 3
  171.0573 12173.7 6
  184.065 14891.3 7
  186.0808 1060208 529
  198.0807 5695.5 2
  256.1582 2913.5 1
//