ACCESSION: MSBNK-Eawag-EQ303405
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-01bm-9600000000-7c0aaf399265d225eeec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 0.39
70.0401 C2H4N3+ 1 70.04 1.81
71.0604 C3H7N2+ 1 71.0604 0.08
74.0059 C2H4NS+ 1 74.0059 0.18
85.0509 C2H5N4+ 1 85.0509 0.32
85.0761 C4H9N2+ 1 85.076 0.88
91.0325 C2H7N2S+ 1 91.0324 0.16
96.0557 C4H6N3+ 1 96.0556 0.48
99.0012 C3H3N2S+ 1 99.0011 0.95
102.0372 C4H8NS+ 1 102.0372 0.13
110.0462 C3H4N5+ 1 110.0461 0.62
110.0714 C5H8N3+ 1 110.0713 1.06
113.0822 C4H9N4+ 1 113.0822 0.33
116.0277 C3H6N3S+ 1 116.0277 0.13
138.0775 C5H8N5+ 1 138.0774 0.57
140.0931 C5H10N5+ 1 140.0931 0.2
144.0591 C5H10N3S+ 1 144.059 0.59
158.0496 C4H8N5S+ 1 158.0495 0.62
169.0544 C6H9N4S+ 1 169.0542 0.87
171.0573 C5H9N5S+ 1 171.0573 0.01
180.1245 C8H14N5+ 1 180.1244 0.99
184.0653 C6H10N5S+ 1 184.0651 0.64
186.0809 C6H12N5S+ 1 186.0808 0.79
228.1279 C9H18N5S+ 1 228.1277 0.73
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
68.0243 110789123 742
70.0401 332480.8 2
71.0604 85732965.9 574
74.0059 30881360.6 207
85.0509 17696555.8 118
85.0761 2750265.2 18
91.0325 104551055.9 700
96.0557 149001463.4 999
99.0012 292988.1 1
102.0372 4640406 31
110.0462 12895382.4 86
110.0714 1132194.3 7
113.0822 14547938.2 97
116.0277 83106549.9 557
138.0775 45087874.9 302
140.0931 502932.9 3
144.0591 36289685.9 243
158.0496 35018848.7 234
169.0544 299695 2
171.0573 1103459 7
180.1245 548902.3 3
184.0653 556268 3
186.0809 132365842.6 887
228.1279 4971052.7 33
//
