ACCESSION: MSBNK-MSSJ-MSJ02675
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 328.079119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zic-1190000000-c739940fe6f699103d22
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  93.0333 83 [C6H6O-H]+ 93.033489 0(2.03) OC=1C=CC=CC1 True
  119.0493 100 [C8H10O-3H]+ 119.049142 0(1.33) O(C=1C=CC=CC1)CC True
  121.0283 45 [C7H8O2-3H]+ 121.028406 0(0.87) OC1=CC=C(OC)C=C1 True
  146.0211 67 [C6H4F3N-H]+ 146.021213 0(0.78) FC(F)(F)C=1C=NC=CC1 True
  147.0289 188 [C6H4F3N]+ 147.029038 0(0.94) FC(F)(F)C=1C=NC=CC1 False
  164.0319 117 [C6H4F3NO+H]+ 164.031782 0(0.72) FC(F)(F)C1=CN=C(O)C=C1 True
  218.0417 93 [C12H9F2NO-3H]+ 218.041192 0.001(2.33) FC(F)C1=CN=C(OC=2C=CC=CC2)C=C1 True
  238.0474 999 [C12H8F3NO-H]+ 238.047428 0(0.12) FC(F)(F)C1=CN=C(OC=2C=CC=CC2)C=C1 True
  254.0425 838 [C12H8F3NO2-H]+ 254.042347 0(0.6) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
  256.058 381 [C12H8F3NO2+H]+ 256.057997 0(0.01) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
  282.0738 275 [C14H12F3NO2-H]+ 282.073627 0(0.61) FC(F)(F)C1=CN=C(OC2=CC=C(OCC)C=C2)C=C1 True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 2.4 65
  91.0541 19.4 534
  93.0333 3.0 83
  119.0493 3.6 100
  121.0283 1.6 45
  146.0211 2.4 67
  147.0289 6.8 188
  164.0319 4.3 117
  198.0525 2.6 72
  218.0417 3.4 93
  227.0553 22.7 626
  238.0474 36.3 999
  254.0425 30.4 838
  254.0769 7.9 218
  255.05 6.3 175
  256.058 13.8 381
  282.0738 10.0 275
//