ACCESSION: MSBNK-Eawag-EA294606
RECORD_TITLE: Triclopyr; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2946
CH$NAME: Triclopyr
CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H4Cl3NO3
CH$EXACT_MASS: 254.9257
CH$SMILES: ClC1=C(OCC(O)=O)N=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
CH$LINK: CAS
55335-06-3
CH$LINK: KEGG
C11032
CH$LINK: PUBCHEM
CID:41428
CH$LINK: INCHIKEY
REEQLXCGVXDJSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37801
CH$LINK: COMPTOX
DTXSID0032497
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.9336
MS$FOCUSED_ION: PRECURSOR_M/Z 255.933
MS$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 1.3.1
PK$SPLASH: splash10-01r2-0900000000-aaf23046ffddf0cf2ad7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9794 CHClN+ 1 61.9792 3.18
62.9632 CClO+ 1 62.9632 -0.3
84.984 C4H2Cl+ 1 84.984 0.54
106.945 C3HCl2+ 1 106.945 -0.2
108.9714 C5ClN+ 1 108.9714 0.57
109.9792 C5HClN+ 1 109.9792 -0.21
118.9448 C4HCl2+ 1 118.945 -1.19
127.9897 C5H3ClNO+ 1 127.9898 -0.37
133.9558 C4H2Cl2N+ 1 133.9559 -0.38
143.9401 C5Cl2N+ 1 143.9402 -0.56
145.9559 C5H2Cl2N+ 1 145.9559 0.13
146.9637 C5H3Cl2N+ 1 146.9637 -0.24
152.9061 C4Cl3+ 1 152.906 0.92
161.9509 C5H2Cl2NO+ 1 161.9508 0.4
163.9664 C5H4Cl2NO+ 1 163.9664 -0.03
168.9239 C4H2Cl3N+ 1 168.9247 -4.82
179.917 C5HCl3N+ 1 179.9169 0.23
181.9325 C5H3Cl3N+ 1 181.9326 -0.32
197.9274 C5H3Cl3NO+ 1 197.9275 -0.22
209.9281 C6H3Cl3NO+ 1 209.9275 3.08
237.9326 C6H3Cl3N3O+ 1 237.9336 -4.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
61.9794 3794.8 7
62.9632 32391.3 60
84.984 5082.8 9
106.945 78465.9 147
108.9714 2698.9 5
109.9792 147840.2 277
118.9448 26255.6 49
127.9897 24482.2 45
133.9558 39175 73
143.9401 63455.3 119
145.9559 532328.1 999
146.9637 10101.5 18
152.9061 3264.5 6
161.9509 59115.9 110
163.9664 388638.9 729
168.9239 5519.9 10
179.917 499089.9 936
181.9325 109708.9 205
197.9274 309254.8 580
209.9281 18471 34
237.9326 3306.4 6
//
