ACCESSION: MSBNK-MSSJ-MSJ02988
RECORD_TITLE: Novaluron; 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$NAME: Novaluron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 15.6 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$SPLASH: splash10-053u-9306000000-1638c77aa9fca656ec9d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9983 798 [CH3NO-3H]- 41.998539 0(5.69) O=CN True
  84.9904 959 [CHF3O-H]- 84.990671 0(3.19) FC(F)(F)O True
  93.0142 64 [C6H5F-3H]- 93.014602 0(4.33) FC=1C=CC=CC1 True
  113.0204 212 [C6H4F2-H]- 113.02083 0(3.81) FC1=CC=CC(F)=C1 True
  140.9982 121 [C6H6ClNO-2H]- 140.998692 0(3.49) ClC1=CC(N)=CC=C1O False
  162.9819 101 [C3H3F5O2-3H]- 162.982399 0(3.06) FC(F)OC(F)C(F)(F)O True
  167.9853 95 [C7H6ClNO2-3H]- 167.985786 0(2.89) O=CNC1=CC=C(O)C(Cl)=C1 True
  305.0129 999 [C14H10ClFN2O3-3H]- 305.013481 0.001(1.9) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C(Cl)=C2 True
  307.9915 113 [C9H6ClF6NO2-H]- 307.991839 0(1.1) FC(OC(F)(F)F)C(F)(F)OC1=CC=C(N)C=C1Cl True
  332.9867 280 [C15H11ClF2N2O3-7H]- 332.988406 0.002(5.12) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC)C(Cl)=C2 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.9983 116.2 798
  84.9904 139.6 959
  93.0142 9.3 64
  113.0204 30.9 212
  140.9982 17.7 121
  162.9819 14.7 101
  165.9936 12.7 87
  167.9853 13.9 95
  260.9992 9.3 64
  305.0129 145.4 999
  307.9915 16.5 113
  332.9867 40.8 280
//