ACCESSION: MSBNK-UFZ-WANA034925AF82PH
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ba-9300000000-49e1152e058ad104fb4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.81
  71.0603 C3H7N2+ 1 71.0604 -1.3
  74.0058 C2H4NS+ 1 74.0059 -0.98
  85.0509 C2H5N4+ 1 85.0509 -0.05
  91.0325 C2H7N2S+ 1 91.0324 0.18
  96.0557 C4H6N3+ 1 96.0556 0.38
  102.0372 C4H8NS+ 1 102.0372 0.11
  110.0461 C3H4N5+ 1 110.0461 0.18
  113.0822 C4H9N4+ 1 113.0822 -0.1
  116.0277 C3H6N3S+ 1 116.0277 0.15
  138.0775 C5H8N5+ 1 138.0774 0.26
  144.0591 C5H10N3S+ 1 144.059 0.69
  158.0496 C4H8N5S+ 1 158.0495 0.48
  186.0809 C6H12N5S+ 1 186.0808 0.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.0242 4225585 999
  71.0603 2613991 617
  74.0058 1105411.4 261
  85.0509 603259.4 142
  91.0325 1885600.5 445
  96.0557 3720940.5 879
  102.0372 70959.1 16
  110.0461 432534 102
  113.0822 309316.8 73
  116.0277 2285942.8 540
  138.0775 683776.2 161
  144.0591 554168.6 131
  158.0496 446839.2 105
  186.0809 888652 210
//