ACCESSION: MSBNK-UFZ-WANA0349213166PH
RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-000j-7900000000-8ca4e4e4ee7104a9abd6
PK$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
  74.0059 C2H4NS+ 1 74.0059 -0.57
  85.0509 C2H5N4+ 1 85.0509 0.67
  85.0761 C4H9N2+ 1 85.076 0.69
  91.0325 C2H7N2S+ 1 91.0324 0.76
  96.0557 C4H6N3+ 1 96.0556 0.77
  102.0372 C4H8NS+ 1 102.0372 -0.04
  110.0462 C3H4N5+ 1 110.0461 0.74
  113.0823 C4H9N4+ 1 113.0822 0.78
  116.0278 C3H6N3S+ 1 116.0277 0.67
  138.0775 C5H8N5+ 1 138.0774 0.7
  138.1027 C7H12N3+ 1 138.1026 1.21
  144.0591 C5H10N3S+ 1 144.059 0.9
  158.0496 C4H8N5S+ 1 158.0495 0.87
  171.0577 C5H9N5S+ 1 171.0573 2.18
  180.1243 C8H14N5+ 1 180.1244 -0.47
  186.081 C6H12N5S+ 1 186.0808 0.97
  228.1279 C9H18N5S+ 1 228.1277 0.5
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.0242 2891625.8 285
  71.0603 3057998.8 302
  74.0059 647341.9 63
  85.0509 488520.8 48
  85.0761 113264.1 11
  91.0325 4074721 402
  96.0557 6398021.5 632
  102.0372 273414.7 27
  110.0462 298358.9 29
  113.0823 814669.9 80
  116.0278 3309207.5 327
  138.0775 2435256 240
  138.1027 212239 20
  144.0591 2134203.2 210
  158.0496 1472417.8 145
  171.0577 32863.3 3
  180.1243 94806.3 9
  186.081 10105781 999
  228.1279 648145.9 64
//