ACCESSION: MSBNK-Eawag-EQ303403
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3034

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$EXACT_MASS: 227.12047
CH$SMILES: S(c1nc(nc(n1)NC(C)C)NCC)C
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$LINK: PUBCHEM CID:13263
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12705
CH$LINK: COMPTOX DTXSID1023869

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.128
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-000i-2920000000-bc1704d06dc5feadeea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.35
  71.0603 C3H7N2+ 1 71.0604 -0.63
  74.0058 C2H4NS+ 1 74.0059 -1.57
  85.0509 C2H5N4+ 1 85.0509 0.32
  85.076 C4H9N2+ 1 85.076 -0.64
  91.0324 C2H7N2S+ 1 91.0324 -0.17
  96.0556 C4H6N3+ 1 96.0556 -0.14
  102.0372 C4H8NS+ 1 102.0372 0.33
  110.0462 C3H4N5+ 1 110.0461 0.44
  110.0712 C5H8N3+ 1 110.0713 -0.67
  113.0821 C4H9N4+ 1 113.0822 -0.29
  116.0276 C3H6N3S+ 1 116.0277 -0.47
  138.0775 C5H8N5+ 1 138.0774 0.28
  138.1026 C7H12N3+ 1 138.1026 -0.03
  144.0591 C5H10N3S+ 1 144.059 0.45
  158.0496 C4H8N5S+ 1 158.0495 0.36
  158.0747 C6H12N3S+ 1 158.0746 0.35
  171.057 C5H9N5S+ 1 171.0573 -1.92
  180.1245 C8H14N5+ 1 180.1244 0.88
  186.0808 C6H12N5S+ 1 186.0808 0.09
  200.0962 C7H14N5S+ 1 200.0964 -1.11
  228.1278 C9H18N5S+ 1 228.1277 0.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.0243 18987168.2 25
  71.0603 30867729.5 42
  74.0058 6129355.4 8
  85.0509 3428827.6 4
  85.076 2995488.3 4
  91.0324 61846570.9 84
  96.0556 94748876.4 129
  102.0372 5640593.7 7
  110.0462 1699469.2 2
  110.0712 1422733.3 1
  113.0821 9580119.9 13
  116.0276 40117731.4 54
  138.0775 38307463.7 52
  138.1026 27381260.5 37
  144.0591 32859104.5 44
  158.0496 32746964.7 44
  158.0747 5691958.8 7
  171.057 1845132.1 2
  180.1245 5982933.7 8
  186.0808 730087732.8 999
  200.0962 2162391.3 2
  228.1278 275427180.1 376
//