ACCESSION: MSBNK-CASMI_2016-SM838602
RECORD_TITLE: Trifloxystrobin; 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 8386

CH$NAME: Trifloxystrobin
CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.12969
CH$SMILES: CO\N=C(/C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-
CH$LINK: CAS 141517-21-7
CH$LINK: PUBCHEM CID:9578570
CH$LINK: INCHIKEY ONCZDRURRATYFI-QTCHDTBASA-N
CH$LINK: CHEMSPIDER 7852932

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 13.230 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 409.1365
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
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$SPLASH: splash10-000i-0910000000-d0341c9e917556b76047
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.14
  89.0385 C7H5+ 1 89.0386 -0.47
  90.0463 C7H6+ 1 90.0464 -1.25
  91.0542 C7H7+ 1 91.0542 -0.51
  101.0198 C5H3F2+ 1 101.0197 0.34
  103.0542 C8H7+ 1 103.0542 -0.62
  105.0698 C8H9+ 1 105.0699 -0.39
  109.0648 C7H9O+ 1 109.0648 0.21
  115.0543 C9H7+ 1 115.0542 0.8
  116.0494 C8H6N+ 1 116.0495 -0.36
  117.0572 C8H7N+ 1 117.0573 -0.61
  118.0413 C8H6O+ 1 118.0413 -0.3
  118.0651 C8H8N+ 1 118.0651 -0.28
  119.0492 C8H7O+ 1 119.0491 0.1
  119.073 C8H9N+ 1 119.073 0.18
  128.0494 C9H6N+ 1 128.0495 -0.64
  130.0651 C9H8N+ 1 130.0651 -0.54
  131.0729 C9H9N+ 1 131.073 -0.43
  132.0444 C8H6NO+ 1 132.0444 -0.26
  132.0807 C9H10N+ 1 132.0808 -0.55
  134.06 C8H8NO+ 1 134.06 -0.62
  143.0303 C7H5F2O+ 1 143.0303 -0.11
  145.0259 C7H4F3+ 1 145.026 -0.54
  146.06 C9H8NO+ 1 146.06 -0.54
  147.0678 C9H9NO+ 1 147.0679 -0.71
  148.0756 C9H10NO+ 1 148.0757 -0.86
  149.0471 C8H7NO2+ 1 149.0471 -0.15
  159.0419 C8H6F3+ 1 159.0416 1.92
  161.0471 C9H7NO2+ 1 161.0471 -0.33
  162.0913 C10H12NO+ 1 162.0913 -0.17
  163.0363 C7H6F3O+ 1 163.0365 -1.35
  173.0321 C7H4F3N2+ 1 173.0321 -0.03
  174.055 C10H8NO2+ 1 174.055 0.49
  175.0629 C10H9NO2+ 1 175.0628 0.42
  178.0859 C10H12NO2+ 1 178.0863 -1.76
  186.0525 C9H7F3N+ 1 186.0525 -0.21
  192.0659 C10H10NO3+ 2 192.0655 2.09
  206.0811 C11H12NO3+ 1 206.0812 -0.14
  409.137 C20H20F3N2O4+ 1 409.137 0.04
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  79.0542 825472.4 2
  89.0385 3839010.8 13
  90.0463 720607.8 2
  91.0542 6496000.5 22
  101.0198 1115801.1 3
  103.0542 1221642.9 4
  105.0698 5409063 18
  109.0648 733082.7 2
  115.0543 829500.9 2
  116.0494 62060600 216
  117.0572 8921239 31
  118.0413 419757 1
  118.0651 8184431.5 28
  119.0492 2734619.2 9
  119.073 614025.9 2
  128.0494 387256.8 1
  130.0651 5711629 19
  131.0729 43581484 152
  132.0444 4398893 15
  132.0807 26581498 92
  134.06 5470606.5 19
  143.0303 1319762.1 4
  145.0259 54971168 192
  146.06 19290132 67
  147.0678 3298485 11
  148.0756 3518044.2 12
  149.0471 623671.2 2
  159.0419 719900.2 2
  161.0471 3921713.8 13
  162.0913 4650328.5 16
  163.0363 3141165.2 10
  173.0321 16820504 58
  174.055 466851 1
  175.0629 1845818.4 6
  178.0859 1176558.5 4
  186.0525 285920256 999
  192.0659 433436.5 1
  206.0811 73196944 255
  409.137 27088734 94
//