ACCESSION: MSBNK-Eawag-EQ303406
RECORD_TITLE: Ametryn; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-014i-9200000000-494ebd54777cf2d0fe5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0243 C2H2N3+ 1 68.0243 0.39
70.0399 C2H4N3+ 1 70.04 -0.91
71.0604 C3H7N2+ 1 71.0604 0.22
74.0059 C2H4NS+ 1 74.0059 0.32
85.0509 C2H5N4+ 1 85.0509 0.56
85.0761 C4H9N2+ 1 85.076 0.53
91.0325 C2H7N2S+ 1 91.0324 0.49
96.0557 C4H6N3+ 1 96.0556 0.69
99.0011 C3H3N2S+ 1 99.0011 -0.06
102.0373 C4H8NS+ 1 102.0372 0.82
110.0462 C3H4N5+ 1 110.0461 0.62
113.0822 C4H9N4+ 1 113.0822 0.33
116.0277 C3H6N3S+ 1 116.0277 0.39
138.0775 C5H8N5+ 1 138.0774 0.86
140.0933 C5H10N5+ 1 140.0931 1.63
144.0591 C5H10N3S+ 1 144.059 0.94
158.0496 C4H8N5S+ 1 158.0495 0.81
171.0573 C5H9N5S+ 1 171.0573 0.07
184.0654 C6H10N5S+ 1 184.0651 1.23
186.0809 C6H12N5S+ 1 186.0808 0.79
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
68.0243 230769666.1 999
70.0399 578513 2
71.0604 91591019.4 396
74.0059 60481142.3 261
85.0509 21859081.9 94
85.0761 1248514.3 5
91.0325 75244193.1 325
96.0557 124149159.2 537
99.0011 541873.8 2
102.0373 3017736.9 13
110.0462 16910549.6 73
113.0822 9831469.3 42
116.0277 81385891.3 352
138.0775 24363161.4 105
140.0933 303449.3 1
144.0591 18622408.1 80
158.0496 15838712.4 68
171.0573 341342 1
184.0654 271755.9 1
186.0809 29676515.2 128
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