ACCESSION: MSBNK-LCSB-LU122601
RECORD_TITLE: Indoxacarb; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1226
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9875
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Indoxacarb
CH$NAME: methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇ClF₃N₃O₇
CH$EXACT_MASS: 527.0707
CH$SMILES: COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1
CH$LINK: CAS 174060-41-4
CH$LINK: CHEBI 38630
CH$LINK: KEGG D06316
CH$LINK: PUBCHEM CID:107720
CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N
CH$LINK: CHEMSPIDER 96889

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.917 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 528.078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5616542
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00kb-0390000000-35c29ddbdf9b224e516d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.21
  75.044 C3H7O2+ 2 75.0441 -0.56
  88.0393 C3H6NO2+ 3 88.0393 -0.24
  102.0549 C4H8NO2+ 3 102.055 -0.82
  150.0105 C8H5ClN+ 11 150.0105 -0.08
  160.0503 C8H6N3O+ 9 160.0505 -1.55
  164.0262 C9H7ClN+ 13 164.0262 0.08
  168.0211 C8H7ClNO+ 12 168.0211 -0.07
  178.0052 C9H5ClNO+ 14 178.0054 -1.04
  182.0368 C9H9ClNO+ 14 182.0367 0.22
  189.0213 C10H6ClN2+ 13 189.0214 -0.59
  190.0054 C10H5ClNO+ 14 190.0054 -0.13
  194.0366 C10H9ClNO+ 16 194.0367 -0.36
  196.016 C9H7ClNO2+ 18 196.016 0.2
  207.0321 C10H8ClN2O+ 14 207.032 0.5
  208.0159 C10H7ClNO2+ 19 208.016 -0.26
  214.0738 ClF2H17N2O6+ 16 214.0738 0.25
  217.0164 C11H6ClN2O+ 16 217.0163 0.32
  218.0423 C9H7F3NO2+ 14 218.0423 -0.12
  219.032 C11H8ClN2O+ 16 219.032 0.16
  221.0479 C11H10ClN2O+ 17 221.0476 1.18
  222.0316 C11H9ClNO2+ 21 222.0316 -0.29
  223.0156 C11H8ClO3+ 20 223.0156 -0.03
  230.9956 C11H4ClN2O2+ 18 230.9956 0.03
  235.027 C11H8ClN2O2+ 19 235.0269 0.39
  249.0425 C12H10ClN2O2+ 19 249.0425 -0.11
  263.0217 C12H8ClN2O3+ 19 263.0218 -0.43
  265.0374 C12H10ClN2O3+ 19 265.0374 -0.16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0131 226613.7 138
  75.044 84947 51
  88.0393 11644.1 7
  102.0549 20241.8 12
  150.0105 140502.4 85
  160.0503 3162.4 1
  164.0262 3047.8 1
  168.0211 448399.2 273
  178.0052 29845.3 18
  182.0368 22517 13
  189.0213 44072.4 26
  190.0054 261078.2 159
  194.0366 9774.2 5
  196.016 343460.2 209
  207.0321 18678.6 11
  208.0159 20511 12
  214.0738 32527 19
  217.0164 152843.3 93
  218.0423 637780.3 388
  219.032 5722.4 3
  221.0479 8889.8 5
  222.0316 31732.4 19
  223.0156 271972.8 165
  230.9956 11019.7 6
  235.027 51739.4 31
  249.0425 1638872.4 999
  263.0217 89570.2 54
  265.0374 103271 62
//