ACCESSION: MSBNK-MSSJ-MSJ02986
RECORD_TITLE: Novaluron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-0abc-0104900000-ee62b983a6624e05b0b7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9984 141 [CH3NO-3H]- 41.998539 0(3.3) O=CN True
  84.9905 29 [CHF3O-H]- 84.990671 0(2.01) FC(F)(F)O True
  156.0263 321 [C7H5F2NO-H]- 156.026644 0(2.2) O=C(N)C=1C(F)=CC=CC1F True
  162.9824 59 [C3H3F5O2-3H]- 162.982399 0(0.01) FC(F)OC(F)C(F)(F)O True
  305.0129 589 [C14H10ClFN2O3-3H]- 305.013481 0.001(1.9) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C(Cl)=C2 True
  307.9914 244 [C9H6ClF6NO2-H]- 307.991839 0(1.42) FC(OC(F)(F)F)C(F)(F)OC1=CC=C(N)C=C1Cl True
  332.9868 127 [C15H11ClF2N2O3-7H]- 332.988406 0.002(4.82) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC)C(Cl)=C2 True
  470.9977 999 [C17H10ClF7N2O4-3H]- 470.998802 0.001(2.34) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)OC(F)F)C(Cl)=C2 True
  491.0041 742 [C17H9ClF8N2O4-H]- 491.005053 0.001(1.94) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)OC(F)(F)F)C(Cl)=C2 True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.9984 86.5 141
  84.9905 17.9 29
  156.0263 196.8 321
  162.9824 36.4 59
  305.0129 361.7 589
  307.9914 149.7 244
  332.9868 77.9 127
  470.9977 613.3 999
  491.0041 455.4 742
//