ACCESSION: MSBNK-UFZ-WANA0349237762PH
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 8.659 min

MS$FOCUSED_ION: BASE_PEAK 228.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86579744
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$SPLASH: splash10-01bm-9600000000-37b5e1f84758d2af2c64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.36
  71.0603 C3H7N2+ 1 71.0604 -0.87
  74.0058 C2H4NS+ 1 74.0059 -0.78
  85.0509 C2H5N4+ 1 85.0509 0.4
  85.0761 C4H9N2+ 1 85.076 0.69
  91.0325 C2H7N2S+ 1 91.0324 0.6
  96.0557 C4H6N3+ 1 96.0556 0.69
  102.0373 C4H8NS+ 1 102.0372 0.56
  110.0462 C3H4N5+ 1 110.0461 0.67
  113.0822 C4H9N4+ 1 113.0822 0.57
  116.0278 C3H6N3S+ 1 116.0277 0.61
  138.0775 C5H8N5+ 1 138.0774 0.59
  144.0591 C5H10N3S+ 1 144.059 0.9
  158.0496 C4H8N5S+ 1 158.0495 0.77
  186.081 C6H12N5S+ 1 186.0808 0.89
  228.1277 C9H18N5S+ 1 228.1277 -0.3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.0242 3769737.8 662
  71.0603 3313646.8 582
  74.0058 914947.9 160
  85.0509 705273.6 123
  85.0761 67691.8 11
  91.0325 3197332.2 561
  96.0557 5685903 999
  102.0373 176297.8 30
  110.0462 483013.6 84
  113.0822 566715.8 99
  116.0278 3228501 567
  138.0775 1668458.2 293
  144.0591 1404268.5 246
  158.0496 1017751.6 178
  186.081 3531824 620
  228.1277 89039.3 15
//