ACCESSION: MSBNK-UFZ-WANA034913D9F1PH
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-002r-1930000000-88f5f92aadc76613781f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.36
  71.0603 C3H7N2+ 1 71.0604 -0.75
  74.0059 C2H4NS+ 1 74.0059 -0.14
  85.0509 C2H5N4+ 1 85.0509 0.56
  85.0761 C4H9N2+ 1 85.076 1.21
  91.0325 C2H7N2S+ 1 91.0324 0.78
  96.0557 C4H6N3+ 1 96.0556 1.01
  102.0373 C4H8NS+ 1 102.0372 0.67
  113.0823 C4H9N4+ 1 113.0822 0.83
  116.0278 C3H6N3S+ 1 116.0277 0.66
  138.0775 C5H8N5+ 1 138.0774 0.77
  138.1027 C7H12N3+ 1 138.1026 1.06
  144.0591 C5H10N3S+ 1 144.059 0.67
  158.0496 C4H8N5S+ 1 158.0495 0.86
  158.0748 C6H12N3S+ 1 158.0746 0.72
  171.0566 C5H9N5S+ 1 171.0573 -4.23
  180.1247 C8H14N5+ 1 180.1244 1.88
  186.081 C6H12N5S+ 1 186.0808 0.89
  200.0973 C7H14N5S+ 1 200.0964 4.1
  213.1049 C8H15N5S+ 1 213.1043 2.85
  228.128 C9H18N5S+ 1 228.1277 0.98
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  68.0242 184110.9 31
  71.0603 166615.6 28
  74.0059 26835.1 4
  85.0509 12257 2
  85.0761 16817.8 2
  91.0325 352853.4 61
  96.0557 753840.4 130
  102.0373 31365.7 5
  113.0823 74215.5 12
  116.0278 277648 48
  138.0775 281459.5 48
  138.1027 190952.8 33
  144.0591 256219.4 44
  158.0496 193097.3 33
  158.0748 44935.9 7
  171.0566 6805.2 1
  180.1247 65863.6 11
  186.081 5777790 999
  200.0973 13326.8 2
  213.1049 6534.5 1
  228.128 3113578.8 538
//