ACCESSION: MSBNK-MSSJ-MSJ02975
RECORD_TITLE: Lactofen; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
DATE: 2023.10.22
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$NAME: Lactofen
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₁₅ClF₃NO₇
CH$EXACT_MASS: 461.048914
CH$SMILES: CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
CH$LINK: CAS 77501-63-4
CH$LINK: CHEMSPIDER 56077
CH$LINK: INCHIKEY CONWAEURSVPLRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:62276

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$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 462.056191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0590000000-5c50d3852dedb2df6faf
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  104.0129 46 [C6H7NO-5H]+ 104.013091 0(1.84) [O-][NH2+]C=1C=CC=CC1 True
  178.987 389 [C7H4ClF3-H]+ 178.986988 0(0.07) FC(F)(F)C=1C=CC=C(Cl)C1 True
  194.9824 30 [C7H4ClF3O-H]+ 194.981907 0(2.53) FC(F)(F)C1=CC=C(O)C(Cl)=C1 True
  279.9967 31 [C13H10ClF2NO2-5H]+ 279.99713 0(1.54) [O-][NH2+]C1=CC=C(OC2=CC=C(C=C2Cl)C(F)F)C=C1 True
  300.0034 110 [C13H9ClF3NO2-3H]+ 300.003381 0(0.06) [O-][NH2+]C1=CC=C(OC2=CC=C(C=C2Cl)C(F)(F)F)C=C1 True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  76.018 2.5 22
  78.0335 2.0 17
  104.0129 5.2 46
  132.0181 8.9 78
  140.0496 2.2 20
  166.987 22.6 198
  174.9866 5.9 52
  178.987 44.3 389
  194.9824 3.4 30
  202.9709 6.5 57
  217.0032 4.5 40
  222.9767 113.9 999
  237.0392 6.2 54
  252.0027 5.2 45
  279.9967 3.6 31
  300.0034 12.6 110
//