ACCESSION: MSBNK-CASMI_2016-SM845203
RECORD_TITLE: Picoxystrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8452
CH$NAME: Picoxystrobin
CH$NAME: methyl 3-methoxy-2-[2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H16F3NO4
CH$EXACT_MASS: 367.10314
CH$SMILES: COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F
CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3
CH$LINK: CAS
117428-22-5
CH$LINK: PUBCHEM
CID:53394839
CH$LINK: INCHIKEY
IBSNKSODLGJUMQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26469327
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.395 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.11
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-0920000000-66075974ea9aa8d35cab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.42
102.0464 C8H6+ 1 102.0464 -0.02
103.0543 C8H7+ 1 103.0542 0.49
115.0543 C9H7+ 1 115.0542 0.34
117.0699 C9H9+ 1 117.0699 0.34
129.0699 C10H9+ 1 129.0699 0.05
130.0414 C9H6O+ 1 130.0413 0.56
131.0492 C9H7O+ 1 131.0491 0.55
131.0855 C10H11+ 1 131.0855 0.02
145.0648 C10H9O+ 1 145.0648 0.01
146.0728 C10H10O+ 1 146.0726 1.21
147.0805 C10H11O+ 1 147.0804 0.1
162.9955 C4HF2N2O3+ 2 162.995 3.34
173.0598 C11H9O2+ 1 173.0597 0.8
177.0911 C11H13O2+ 1 177.091 0.26
190.0631 C8H11FO4+ 2 190.0636 -2.44
205.086 C12H13O3+ 1 205.0859 0.57
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
91.0543 969919.6 11
102.0464 461105.3 5
103.0543 458665.1 5
115.0543 5749381 65
117.0699 9052673 103
129.0699 464573 5
130.0414 1203585.1 13
131.0492 595898.1 6
131.0855 464042.2 5
145.0648 87365488 999
146.0728 1275061.6 14
147.0805 167179 1
162.9955 99836.2 1
173.0598 1456225.9 16
177.0911 1528212.5 17
190.0631 114744.9 1
205.086 35562592 406
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