ACCESSION: MSBNK-LCSB-LU035052
RECORD_TITLE: Hydramethylnon; LC-ESI-QFT; MS2; CE: 30; 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 4940
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4938
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 5187646.949219
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$SPLASH: splash10-002k-0292000000-461f807a4bea4dff23e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0614 C5H7N2- 1 95.0615 -0.57
  121.0772 C7H9N2- 1 121.0771 0.24
  126.1038 C3H14F4- 2 126.1037 0.32
  145.0271 C7H4F3- 2 145.0271 0.08
  159.0428 C8H6F3- 2 159.0427 0.3
  169.0275 C9H4F3- 2 169.0271 2.87
  183.0429 C10H6F3- 2 183.0427 1.3
  184.0379 C9H5F3N- 2 184.038 -0.42
  186.0537 C9H7F3N- 2 186.0536 0.69
  189.0169 C14H2F- 3 189.0146 12.09
  198.0405 C9H5F3N2- 1 198.041 -2.64
  211.049 C10H6F3N2- 1 211.0489 0.72
  220.0692 C8H10F6- 3 220.0692 0.02
  224.0566 C11H7F3N2- 1 224.0567 -0.49
  237.0645 C12H8F3N2- 1 237.0645 0.03
  238.0598 C11H7F3N3- 2 238.0598 -0.02
  240.1007 C13H13F3N- 2 240.1006 0.42
  242.1166 C13H15F3N- 2 242.1162 1.56
  255.1113 C13H14F3N2- 1 255.1115 -0.8
  263.0544 C12H6F3N4- 2 263.055 -2.31
  276.1317 C15H16F2N3- 3 276.1318 -0.18
  294.1225 C20H16F2- 2 294.1226 -0.17
  296.138 C15H17F3N3- 2 296.138 -0.1
  330.1215 C18H15F3N3- 2 330.1224 -2.52
  347.1488 C18H18F3N4- 2 347.1489 -0.19
  363.0928 C19H12F5N2- 1 363.0926 0.47
  367.0795 C22H9F2N4- 2 367.0801 -1.46
  381.0834 C19H11F6N2- 1 381.0832 0.52
  383.099 C19H13F6N2- 1 383.0988 0.3
  437.1205 C21H15F6N4- 1 437.1206 -0.34
  473.1739 C25H22F5N4- 1 473.177 -6.56
  493.1834 C25H23F6N4- 1 493.1832 0.28
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  95.0614 8858.2 7
  121.0772 4174.2 3
  126.1038 23634.2 19
  145.0271 541778.8 446
  159.0428 60415.8 49
  169.0275 3158.4 2
  183.0429 4642.8 3
  184.0379 20754.7 17
  186.0537 6618.2 5
  189.0169 39269.8 32
  198.0405 3536 2
  211.049 2678.6 2
  220.0692 38013.1 31
  224.0566 8959 7
  237.0645 1051467 867
  238.0598 133475.8 110
  240.1007 14838.3 12
  242.1166 12911.4 10
  255.1113 69895.6 57
  263.0544 5467.1 4
  276.1317 1211131.6 999
  294.1225 127346.4 105
  296.138 457932.6 377
  330.1215 5520.7 4
  347.1488 216215.9 178
  363.0928 16159.7 13
  367.0795 8407.9 6
  381.0834 99599.1 82
  383.099 374941.7 309
  437.1205 73048.8 60
  473.1739 4920.8 4
  493.1834 99348.3 81
//