ACCESSION: MSBNK-LCSB-LU023106
RECORD_TITLE: Ametryn; 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 231
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 8073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8071
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ametryn
CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅S
CH$EXACT_MASS: 227.1205
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 834-12-8
CH$LINK: CHEBI 22472
CH$LINK: KEGG C18700
CH$LINK: PUBCHEM CID:13263
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12705

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 15.455 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 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49534140.21875
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$SPLASH: splash10-014i-9100000000-bf1aa04563b01149d3f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -1.17
  68.0243 C2H2N3+ 1 68.0243 -0.68
  69.0448 C3H5N2+ 1 69.0447 1.45
  70.0399 C2H4N3+ 1 70.04 -0.85
  71.0603 C3H7N2+ 1 71.0604 -0.69
  74.0058 C2H4NS+ 1 74.0059 -0.71
  85.0509 C2H5N4+ 1 85.0509 -0.17
  91.0325 C2H7N2S+ 1 91.0324 0.07
  96.0556 C4H6N3+ 1 96.0556 -0.19
  99.0011 C3H3N2S+ 1 99.0011 0.03
  102.0373 C4H8NS+ 1 102.0372 1.23
  110.0461 C3H4N5+ 1 110.0461 -0.13
  113.0821 C4H9N4+ 1 113.0822 -0.45
  116.0277 C3H6N3S+ 1 116.0277 -0.04
  138.0774 C5H8N5+ 1 138.0774 0.04
  143.0262 C3H5N5S+ 1 143.026 1.08
  144.059 C5H10N3S+ 1 144.059 0.1
  158.0495 C4H8N5S+ 1 158.0495 0.07
  170.0496 C5H8N5S+ 1 170.0495 0.81
  184.0651 C6H10N5S+ 1 184.0651 -0.35
  186.0808 C6H12N5S+ 1 186.0808 -0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 15400.6 1
  68.0243 12528078 999
  69.0448 14256.6 1
  70.0399 26952 2
  71.0603 3715324.2 296
  74.0058 3293203.5 262
  85.0509 893233.4 71
  91.0325 2036003.5 162
  96.0556 3405681.5 271
  99.0011 31826 2
  102.0373 50643.9 4
  110.0461 509934 40
  113.0821 190939.4 15
  116.0277 2125158 169
  138.0774 369408.5 29
  143.0262 15631.4 1
  144.059 320020.3 25
  158.0495 250978 20
  170.0496 15067.7 1
  184.0651 14461.3 1
  186.0808 245778.6 19
//