ACCESSION: MSBNK-UFZ-WANA0349155BE0PH
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 227.120466544
CH$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$LINK: CHEMSPIDER 12705
CH$LINK: COMPTOX DTXSID1023869

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.689 min

MS$FOCUSED_ION: BASE_PEAK 228.1287
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45881356
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 3.11.2

PK$SPLASH: splash10-000i-3910000000-48d82129328f92ca19dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.57
  71.0604 C3H7N2+ 1 71.0604 -0.11
  74.0059 C2H4NS+ 1 74.0059 0.48
  85.051 C2H5N4+ 1 85.0509 1.36
  85.0762 C4H9N2+ 1 85.076 1.65
  91.0326 C2H7N2S+ 1 91.0324 1.62
  96.0558 C4H6N3+ 1 96.0556 1.64
  102.0373 C4H8NS+ 1 102.0372 1.34
  113.0823 C4H9N4+ 1 113.0822 1.37
  116.0279 C3H6N3S+ 1 116.0277 1.51
  138.0777 C5H8N5+ 1 138.0774 1.66
  138.1028 C7H12N3+ 1 138.1026 1.62
  144.0592 C5H10N3S+ 1 144.059 1.52
  158.0498 C4H8N5S+ 1 158.0495 1.63
  158.075 C6H12N3S+ 1 158.0746 2.46
  171.0569 C5H9N5S+ 1 171.0573 -2.18
  180.1246 C8H14N5+ 1 180.1244 1.46
  186.0811 C6H12N5S+ 1 186.0808 1.55
  200.0971 C7H14N5S+ 1 200.0964 3.04
  228.1281 C9H18N5S+ 1 228.1277 1.72
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.0243 318872.4 89
  71.0604 322516.9 90
  74.0059 47311 13
  85.051 37063.7 10
  85.0762 18253.8 5
  91.0326 593848.7 166
  96.0558 945342.6 264
  102.0373 38378.7 10
  113.0823 135693.3 38
  116.0279 422599.6 118
  138.0777 431559.1 120
  138.1028 99546.9 27
  144.0592 356012.6 99
  158.0498 267069 74
  158.075 21472.4 6
  171.0569 9515.3 2
  180.1246 34945.9 9
  186.0811 3565490 999
  200.0971 8363.1 2
  228.1281 663468.7 185
//