ACCESSION: MSBNK-MSSJ-MSJ02987
RECORD_TITLE: Novaluron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 30V
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$NAME: Novaluron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₉ClF₈N₂O₄
CH$EXACT_MASS: 492.01231
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
CH$LINK: CAS 116714-46-6
CH$LINK: CHEMSPIDER 84442
CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:93541

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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 15.6 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$FOCUSED_ION: PRECURSOR_M/Z 491.005033
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ab9-4209600000-b8334a7392ef65bac9ca
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9983 525 [CH3NO-3H]- 41.998539 0(5.69) O=CN True
  84.9906 285 [CHF3O-H]- 84.990671 0(0.84) FC(F)(F)O True
  93.0145 22 [C6H5F-3H]- 93.014602 0(1.1) FC=1C=CC=CC1 True
  113.0208 57 [C6H4F2-H]- 113.02083 0(0.27) FC1=CC=CC(F)=C1 True
  156.0268 191 [C7H5F2NO-H]- 156.026644 0(1) O=C(N)C=1C(F)=CC=CC1F True
  162.9824 87 [C3H3F5O2-3H]- 162.982399 0(0.01) FC(F)OC(F)C(F)(F)O True
  167.986 53 [C7H6ClNO2-3H]- 167.985786 0(1.27) O=CNC1=CC=C(O)C(Cl)=C1 True
  305.0137 834 [C14H10ClFN2O3-3H]- 305.013481 0(0.72) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C(Cl)=C2 True
  307.9925 423 [C9H6ClF6NO2-H]- 307.991839 0.001(2.15) FC(OC(F)(F)F)C(F)(F)OC1=CC=C(N)C=C1Cl True
  332.9879 314 [C15H11ClF2N2O3-7H]- 332.988406 0.001(1.52) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC)C(Cl)=C2 True
  470.9996 999 [C17H10ClF7N2O4-3H]- 470.998802 0.001(1.69) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)OC(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.9983 113.3 525
  84.9906 61.6 285
  93.0145 4.7 22
  113.0208 12.2 57
  156.0268 41.2 191
  162.9824 18.8 87
  167.986 11.5 53
  305.0137 180.2 834
  307.9925 91.5 423
  332.9879 67.9 314
  427.9937 18.8 87
  470.9996 215.8 999
//