ACCESSION: MSBNK-Eawag-EQ303404
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-4900000000-1f5a41a9c18fba3a71ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 -0.05
71.0603 C3H7N2+ 1 71.0604 -0.35
74.0058 C2H4NS+ 1 74.0059 -0.63
85.0509 C2H5N4+ 1 85.0509 -0.15
85.0761 C4H9N2+ 1 85.076 0.41
91.0324 C2H7N2S+ 1 91.0324 0.05
96.0556 C4H6N3+ 1 96.0556 0.17
102.0373 C4H8NS+ 1 102.0372 0.72
110.0462 C3H4N5+ 1 110.0461 0.53
110.0713 C5H8N3+ 1 110.0713 0.06
113.0822 C4H9N4+ 1 113.0822 0.24
116.0277 C3H6N3S+ 1 116.0277 -0.21
138.0775 C5H8N5+ 1 138.0774 0.49
138.1026 C7H12N3+ 1 138.1026 0.48
140.0934 C5H10N5+ 1 140.0931 2.13
144.0591 C5H10N3S+ 1 144.059 0.73
158.0496 C4H8N5S+ 1 158.0495 0.43
171.0572 C5H9N5S+ 1 171.0573 -0.57
180.1244 C8H14N5+ 1 180.1244 0.21
184.0653 C6H10N5S+ 1 184.0651 1.07
186.0809 C6H12N5S+ 1 186.0808 0.41
228.1279 C9H18N5S+ 1 228.1277 0.73
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
68.0243 42050943.5 97
71.0603 55347343.6 127
74.0058 11936301.4 27
85.0509 8337142.4 19
85.0761 5278069.3 12
91.0324 98098245.2 226
96.0556 123489768.3 285
102.0373 5196735.3 12
110.0462 5242938.5 12
110.0713 2121186.4 4
113.0822 13792370.5 31
116.0277 58919346.4 136
138.0775 49924318.3 115
138.1026 12228767 28
140.0934 591081 1
144.0591 39545284.4 91
158.0496 42254541.9 97
171.0572 1625518.2 3
180.1244 3790760.1 8
184.0653 1265206.4 2
186.0809 432317006.1 999
228.1279 60305632.4 139
//
