ACCESSION: MSBNK-MSSJ-MSJ02683
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Fluazifop
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.071842
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: CHEMSPIDER 82803
CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91701

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 32.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 326.064565
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0970000000-eb3683462af3ff0d747d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0139 33 [C3H6O2-3H]- 71.013855 0(0.64) O=C(O)CC True
  162.0176 258 [C6H4F3NO-H]- 162.017229 0(2.29) FC(F)(F)C1=CN=C(O)C=C1 True
  184.0386 100 [C11H9NO2-3H]- 184.040397 0.002(9.77) OC1=CC=C(OC2=NC=CC=C2)C=C1 True
  198.0543 221 [C12H11NO2-3H]- 198.056053 0.002(8.85) N=1C=CC=CC1OC2=CC=C(OC)C=C2 True
  226.0489 477 [C13H11NO3-3H]- 226.050972 0.002(9.17) O=CCOC1=CC=C(OC2=NC=CC=C2)C=C1 True
  253.0362 304 [C12H8F3NO2-2H]- 253.035619 0.001(2.3) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 False
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0139 0.8 33
  108.022 24.0 999
  138.0349 1.7 72
  150.0346 2.7 113
  158.0414 3.2 134
  162.0176 6.2 258
  170.0411 1.4 58
  178.0477 8.6 359
  184.0386 2.4 100
  186.0362 3.1 129
  198.0543 5.3 221
  199.0254 3.6 150
  206.0427 22.4 933
  212.0331 4.2 173
  226.0489 11.5 477
  253.0362 7.3 304
  254.0441 4.2 175
//