ACCESSION: MSBNK-MSSJ-MSJ02676
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 328.079119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f9m-3490000000-70d658da891580498104
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  93.0332 101 [C6H6O-H]+ 93.033489 0(3.11) OC=1C=CC=CC1 True
  146.0211 228 [C6H4F3N-H]+ 146.021213 0(0.78) FC(F)(F)C=1C=NC=CC1 True
  147.0288 379 [C6H4F3N]+ 147.029038 0(1.62) FC(F)(F)C=1C=NC=CC1 False
  164.0316 240 [C6H4F3NO+H]+ 164.031782 0(1.11) FC(F)(F)C1=CN=C(O)C=C1 True
  218.041 268 [C12H9F2NO-3H]+ 218.041192 0(0.88) FC(F)C1=CN=C(OC=2C=CC=CC2)C=C1 True
  238.0472 999 [C12H8F3NO-H]+ 238.047428 0(0.96) FC(F)(F)C1=CN=C(OC=2C=CC=CC2)C=C1 True
  254.0424 989 [C12H8F3NO2-H]+ 254.042347 0(0.21) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
  256.0575 120 [C12H8F3NO2+H]+ 256.057997 0(1.94) FC(F)(F)C1=CN=C(OC2=CC=C(O)C=C2)C=C1 True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0384 2.8 223
  91.0541 8.8 690
  93.0332 1.3 101
  131.0491 1.2 97
  141.0569 2.5 194
  146.0211 2.9 228
  147.0288 4.8 379
  158.0601 1.6 124
  164.0316 3.1 240
  190.0463 1.5 117
  198.052 1.8 144
  218.041 3.4 268
  227.0552 7.8 608
  238.0472 12.7 999
  254.0424 12.6 989
  256.0575 1.5 120
//