ACCESSION: MSBNK-MSSJ-MSJ02974
RECORD_TITLE: Lactofen; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0fk9-0195000000-ec2c6b8f33f82146b974
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  104.013 28 [C6H7NO-5H]+ 104.013091 0(0.88) [O-][NH2+]C=1C=CC=CC1 True
  178.9873 135 [C7H4ClF3-H]+ 178.986988 0(1.74) FC(F)(F)C=1C=CC=C(Cl)C1 True
  279.9978 63 [C13H10ClF2NO2-5H]+ 279.99713 0.001(2.39) [O-][NH2+]C1=CC=C(OC2=CC=C(C=C2Cl)C(F)F)C=C1 True
  300.0039 538 [C13H9ClF3NO2-3H]+ 300.003381 0.001(1.73) [O-][NH2+]C1=CC=C(OC2=CC=C(C=C2Cl)C(F)(F)F)C=C1 True
  343.9938 130 [C14H7ClF3NO4-H]+ 343.993213 0.001(1.71) O=CC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-] True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  104.013 5.9 28
  166.9874 9.0 42
  178.9873 28.9 135
  202.9713 9.9 46
  206.9935 8.3 39
  222.9772 213.0 999
  237.04 9.4 44
  279.9978 13.5 63
  300.0039 114.8 538
  343.9938 27.8 130
//