ACCESSION: MSBNK-Eawag-EA009507
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 90%; 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 95
CH$NAME: Epoxiconazole
CH$NAME: 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.0726
CH$SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
CH$LINK: CAS
133855-98-8
CH$LINK: KEGG
C11229
CH$LINK: PUBCHEM
CID:107901
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-IAGOWNOFSA-N
CH$LINK: CHEMSPIDER
97030
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
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: splash10-00fr-1900000000-11dc165e10d10ec8825b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.23
71.0293 C4H4F+ 1 71.0292 2.04
75.0229 C6H3+ 2 75.0229 0.31
77.0386 C6H5+ 2 77.0386 0.82
79.018 C5H3O+ 3 79.0178 2.39
91.0543 C7H7+ 2 91.0542 1.14
95.0292 C6H4F+ 1 95.0292 0.16
95.0494 C6H7O+ 3 95.0491 2.2
101.0386 C3H4FN3+ 2 101.0384 2.11
105.0336 C7H5O+ 3 105.0335 0.56
105.0451 C6H5N2+ 1 105.0447 3.57
109.0444 C7H6F+ 1 109.0448 -3.62
113.0153 C6H6Cl+ 2 113.0153 0.23
113.0398 C6H6FO+ 2 113.0397 0.54
119.0493 C8H7O+ 3 119.0491 0.91
121.0449 C8H6F+ 1 121.0448 0.7
123.0241 C7H4FO+ 2 123.0241 0.09
123.0353 C6H4FN2+ 1 123.0353 0.38
129.0448 C8H5N2+ 1 129.0447 0.58
130.0417 C6H9ClN+ 3 130.0418 -1.18
138.9946 C7H4ClO+ 2 138.9945 0.8
139.0058 C6H4ClN2+ 2 139.0058 0.34
183.0603 C13H8F+ 1 183.0605 -0.63
196.0676 C14H9F+ 1 196.0683 -3.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
70.04 450156.2 154
71.0293 37018.9 12
75.0229 237111.2 81
77.0386 258471.7 88
79.018 10351.7 3
91.0543 64086.2 22
95.0292 95832.7 32
95.0494 16561.5 5
101.0386 348083 119
105.0336 15667.2 5
105.0451 40120.9 13
109.0444 19504.6 6
113.0153 46047.6 15
113.0398 61600.1 21
119.0493 137277 47
121.0449 2435838.1 838
123.0241 415113.8 142
123.0353 831107.9 286
129.0448 2901848.5 999
130.0417 18501.9 6
138.9946 19746.4 6
139.0058 47768.5 16
183.0603 21813 7
196.0676 37922.3 13
//
