ACCESSION: MSBNK-MSSJ-MSJ02682
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0zi0-0390000000-3ca99862e58c6a06d8a2
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  162.0175 64 [C6H4F3NO-H]- 162.017229 0(1.67) FC(F)(F)C1=CN=C(O)C=C1 True
  198.0541 202 [C12H11NO2-3H]- 198.056053 0.002(9.86) N=1C=CC=CC1OC2=CC=C(OC)C=C2 True
  226.0488 999 [C13H11NO3-3H]- 226.050972 0.002(9.61) O=CCOC1=CC=C(OC2=NC=CC=C2)C=C1 True
  234.0372 113 [C12H9F2NO2-3H]- 234.037208 0(0.04) FC(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
  253.0357 288 [C12H8F3NO2-2H]- 253.035619 0(0.32) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 False
  254.0438 940 [C12H8F3NO2-H]- 254.043444 0(1.4) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  108.0219 16.1 363
  150.0353 1.7 38
  160.0382 1.7 38
  162.0175 2.9 64
  170.0412 1.7 39
  178.0475 6.2 140
  184.0385 2.8 63
  186.0173 2.2 51
  186.0363 2.5 57
  190.0478 3.7 83
  198.0541 9.0 202
  199.0253 8.2 185
  206.0427 30.6 691
  210.0539 6.1 138
  212.0333 8.0 180
  226.0488 44.3 999
  234.0372 5.0 113
  253.0357 12.8 288
  254.0438 41.7 940
//