ACCESSION: MSBNK-LCSB-LU035051
RECORD_TITLE: Hydramethylnon; 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 350
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4856
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4854
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Hydramethylnon
CH$NAME: N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₂₄F₆N₄
CH$EXACT_MASS: 494.1905
CH$SMILES: CC1(C)CNC(NC1)=NN=C(\C=C\C1=CC=C(C=C1)C(F)(F)F)/C=C/C1=CC=C(C=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
CH$LINK: CAS 67485-29-4
CH$LINK: CHEBI 2630
CH$LINK: KEGG C10994
CH$LINK: PUBCHEM CID:5281875
CH$LINK: INCHIKEY IQVNEKKDSLOHHK-FNCQTZNRSA-N
CH$LINK: CHEMSPIDER 4445168

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 17.721 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 317.1619
MS$FOCUSED_ION: PRECURSOR_M/Z 493.1832
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4906472.543945
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$SPLASH: splash10-0006-0011900000-5b8f2fb1c3c786e33f99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0271 C7H4F3- 2 145.0271 0.19
  159.0427 C8H6F3- 2 159.0427 -0.18
  237.0643 C12H8F3N2- 1 237.0645 -0.94
  255.1109 C13H14F3N2- 1 255.1115 -1.99
  276.1318 C15H16F2N3- 3 276.1318 -0.07
  294.1226 C20H16F2- 2 294.1226 0.24
  296.138 C15H17F3N3- 2 296.138 0.11
  347.149 C18H18F3N4- 2 347.1489 0.25
  353.0779 C19H11F6- 3 353.077 2.56
  355.0926 C22H11F2N3- 2 355.0927 -0.24
  363.0939 C19H12F5N2- 2 363.0926 3.41
  381.0833 C19H11F6N2- 1 381.0832 0.36
  383.099 C19H13F6N2- 1 383.0988 0.38
  437.1209 C21H15F6N4- 1 437.1206 0.49
  473.1774 C25H22F5N4- 1 473.177 0.92
  493.1833 C25H23F6N4- 1 493.1832 0.22
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  145.0271 31184 9
  159.0427 11515.4 3
  237.0643 38343.1 11
  255.1109 3549.3 1
  276.1318 93798.5 27
  294.1226 63634.9 18
  296.138 552872.1 164
  347.149 163836.7 48
  353.0779 5766.9 1
  355.0926 37192.4 11
  363.0939 7359.2 2
  381.0833 25571.6 7
  383.099 192238.5 57
  437.1209 30921.7 9
  473.1774 7415.4 2
  493.1833 3360415 999
//