ACCESSION: MSBNK-Eawag-EQ309302
RECORD_TITLE: Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 30; 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 3093
CH$NAME: Fluazifop-butyl
CH$NAME: 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid butyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.13444
CH$SMILES: O=C(OCCCC)C(Oc2ccc(Oc1ncc(cc1)C(F)(F)F)cc2)C
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS
69806-50-4
CH$LINK: KEGG
C11029
CH$LINK: PUBCHEM
CID:50897
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46142
CH$LINK: COMPTOX
DTXSID3034612
AC$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 30 (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$CHROMATOGRAPHY: RETENTION_TIME 15.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.1426
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$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$SPLASH: splash10-001i-0093000000-764e333faae7872b2063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.69
73.0285 C3H5O2+ 1 73.0284 1.97
91.0544 C7H7+ 1 91.0542 1.46
119.0493 C8H7O+ 1 119.0491 1.67
121.0286 C7H5O2+ 1 121.0284 1.27
146.0213 C6H3F3N+ 1 146.0212 0.34
164.0319 C6H5F3NO+ 1 164.0318 0.52
226.0842 C12H11F3N+ 1 226.0838 1.9
238.0478 C12H7F3NO+ 1 238.0474 1.53
254.0431 C12H7F3NO2+ 1 254.0423 3.03
254.0793 C13H11F3NO+ 1 254.0787 2.38
255.0507 C12H8F3NO2+ 1 255.0502 2.18
256.0586 C12H9F3NO2+ 1 256.058 2.19
264.0638 C14H9F3NO+ 1 264.0631 2.9
282.0742 C14H11F3NO2+ 1 282.0736 2.06
310.0694 C15H11F3NO3+ 1 310.0686 2.86
328.0797 C15H13F3NO4+ 1 328.0791 1.71
338.1369 C18H19F3NO2+ 1 338.1362 1.95
384.1424 C19H21F3NO4+ 1 384.1417 1.9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
57.07 6637283.4 9
73.0285 1333860.7 1
91.0544 38153162.1 52
119.0493 13441632.6 18
121.0286 2427928.5 3
146.0213 1103284.7 1
164.0319 2336061.6 3
226.0842 1013923.4 1
238.0478 8462117.8 11
254.0431 4636134.4 6
254.0793 67304906.5 91
255.0507 34360125.9 46
256.0586 25236971 34
264.0638 1358354.6 1
282.0742 731829202.9 999
310.0694 4298337.6 5
328.0797 306708684.4 418
338.1369 1860082.9 2
384.1424 22770919.6 31
//
