ACCESSION: MSBNK-LCSB-LU023102
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 30; 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 8097
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8096
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 40693125.9375
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$SPLASH: splash10-004i-0490000000-2cde8203447db8e980ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 1.11
  71.0602 C3H7N2+ 1 71.0604 -3.05
  91.0324 C2H7N2S+ 1 91.0324 -0.85
  96.0555 C4H6N3+ 1 96.0556 -0.9
  113.0821 C4H9N4+ 1 113.0822 -1.06
  116.0276 C3H6N3S+ 1 116.0277 -0.44
  138.0775 C5H8N5+ 1 138.0774 0.26
  138.1025 C7H12N3+ 1 138.1026 -0.33
  144.059 C5H10N3S+ 1 144.059 0.1
  158.0494 C4H8N5S+ 1 158.0495 -0.41
  158.0745 C6H12N3S+ 1 158.0746 -0.64
  180.1243 C8H14N5+ 1 180.1244 -0.43
  186.0808 C6H12N5S+ 1 186.0808 -0.14
  200.0961 C7H14N5S+ 1 200.0964 -1.65
  213.1031 C8H15N5S+ 1 213.1043 -5.46
  228.1276 C9H18N5S+ 1 228.1277 -0.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.0244 40159.5 1
  71.0602 76197.2 2
  91.0324 152224.2 5
  96.0555 350992.7 13
  113.0821 31654.7 1
  116.0276 115350.2 4
  138.0775 117412.1 4
  138.1025 445188.6 16
  144.059 107789.1 4
  158.0494 103761.9 3
  158.0745 52895.4 1
  180.1243 58698.7 2
  186.0808 11123146 420
  200.0961 35243.2 1
  213.1031 68638.6 2
  228.1276 26451368 999
//