ACCESSION: MSBNK-MSSJ-MSJ02976
RECORD_TITLE: Lactofen; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00fr-0950000000-a9f7a26e2b8a01007af6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  104.0131 80 [C6H7NO-5H]+ 104.013091 0(0.09) [O-][NH2+]C=1C=CC=CC1 True
  143.0105 32 [C7H5F3-3H]+ 143.010309 0(1.34) FC(F)(F)C=1C=CC=CC1 True
  144.0182 86 [C7H5F3-2H]+ 144.018134 0(0.46) FC(F)(F)C=1C=CC=CC1 False
  178.9869 874 [C7H4ClF3-H]+ 178.986988 0(0.49) FC(F)(F)C=1C=CC=C(Cl)C1 True
  194.9819 78 [C7H4ClF3O-H]+ 194.981907 0(0.03) FC(F)(F)C1=CC=C(O)C(Cl)=C1 True
  217.0025 73 [C10H10NO5-7H]+ 217.000569 0.002(8.9) O=[NH+]C=1C=CC=CC1C(=O)OCC(=O)OC True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.018 4.1 59
  78.0337 2.2 32
  104.0131 5.5 80
  132.0181 23.3 340
  140.0496 4.3 63
  143.0105 2.2 32
  144.0182 5.9 86
  146.9811 3.2 47
  166.9871 33.1 481
  174.9865 13.1 191
  178.9869 60.0 874
  182.034 2.9 42
  189.0385 4.9 71
  194.9819 5.3 78
  202.9715 5.2 76
  207.0412 5.7 83
  217.0025 5.0 73
  222.9769 68.6 999
  237.0398 5.0 73
  252.0026 3.6 52
//