ACCESSION: MSBNK-LCSB-LU086106
RECORD_TITLE: Prometryn; 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 861
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8544
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8542
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Prometryn
CH$NAME: 6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1361
CH$SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 7287-19-6
CH$LINK: CHEBI 26276
CH$LINK: KEGG C18542
CH$LINK: PUBCHEM CID:4929
CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4760

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 16.449 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 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65292474.59375
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$SPLASH: splash10-014i-9300000000-97bee44dab04378cd0f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 0.27
  58.0651 C3H8N+ 1 58.0651 0.4
  61.0106 C2H5S+ 1 61.0106 -0.54
  68.0243 C2H2N3+ 1 68.0243 -1.04
  70.04 C2H4N3+ 1 70.04 -0.33
  74.0058 C2H4NS+ 1 74.0059 -1.34
  85.0508 C2H5N4+ 1 85.0509 -0.41
  91.0324 C2H7N2S+ 1 91.0324 -0.25
  99.0011 C3H3N2S+ 1 99.0011 -0.57
  99.0665 C3H7N4+ 1 99.0665 -0.57
  102.0121 C2H4N3S+ 1 102.012 0.49
  110.0461 C3H4N5+ 1 110.0461 -0.02
  112.0617 C3H6N5+ 1 112.0618 -0.42
  116.0276 C3H6N3S+ 1 116.0277 -0.39
  125.0696 C4H7N5+ 1 125.0696 -0.15
  131.0386 C3H7N4S+ 1 131.0386 0.39
  143.0259 C3H5N5S+ 1 143.026 -0.86
  152.0929 C6H10N5+ 1 152.0931 -0.94
  158.0494 C4H8N5S+ 1 158.0495 -0.3
  200.0968 C7H14N5S+ 1 200.0964 1.81
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0447 50106.3 3
  58.0651 39811.1 2
  61.0106 33995 2
  68.0243 14800317 999
  70.04 30274.1 2
  74.0058 3899513.8 263
  85.0508 5130089 346
  91.0324 1259089.6 84
  99.0011 54862.3 3
  99.0665 29292.5 1
  102.0121 43725.3 2
  110.0461 2204144 148
  112.0617 83969.4 5
  116.0276 3660216.5 247
  125.0696 45749.5 3
  131.0386 15910.4 1
  143.0259 90242.5 6
  152.0929 16109.1 1
  158.0494 4170514.2 281
  200.0968 31809.6 2
//