ACCESSION: MSBNK-LCSB-LU075104
RECORD_TITLE: Chlordimeform; LC-ESI-QFT; MS2; CE: 60; 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 751
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5949
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chlordimeform
CH$NAME: N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂
CH$EXACT_MASS: 196.0767
CH$SMILES: CN(C)C=NC1=CC=C(Cl)C=C1C
CH$IUPAC: InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3
CH$LINK: CAS 6164-98-3
CH$LINK: CHEBI 34629
CH$LINK: PUBCHEM CID:22544
CH$LINK: INCHIKEY STUSTWKEFDQFFZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10468746

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11.347 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 197.084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41188479.9375
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$SPLASH: splash10-014i-0900000000-5ea09c12237cf4c20f2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.73
  89.0386 C7H5+ 1 89.0386 0.63
  92.0495 C6H6N+ 1 92.0495 0.16
  104.0619 C8H8+ 1 104.0621 -0.99
  116.0496 C8H6N+ 1 116.0495 1.13
  117.0573 C8H7N+ 1 117.0573 0.05
  118.0651 C8H8N+ 1 118.0651 -0.17
  120.0447 C4H9ClN2+ 1 120.0449 -1.73
  120.0807 C8H10N+ 1 120.0808 -0.67
  125.0153 C7H6Cl+ 2 125.0153 0.32
  134.06 C5H11ClN2+ 1 134.0605 -3.63
  134.0973 C9H12N+ 1 134.0964 6.88
  137.0119 C9HN2+ 1 137.0134 -11.01
  141.034 C7H8ClN+ 1 141.034 -0.09
  144.0556 C7H11ClN+ 1 144.0575 -12.84
  147.0916 C9H11N2+ 1 147.0917 -0.31
  152.0262 C8H7ClN+ 1 152.0262 0.22
  153.0214 C7H6ClN2+ 1 153.0214 -0.04
  154.0418 C8H9ClN+ 1 154.0418 0.16
  161.1076 C10H13N2+ 1 161.1073 1.8
  197.0841 C10H14ClN2+ 1 197.084 0.43
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.0652 307390.2 49
  89.0386 25107.5 4
  92.0495 15724.9 2
  104.0619 8883.2 1
  116.0496 24178.2 3
  117.0573 6148134 999
  118.0651 29600.2 4
  120.0447 7874.2 1
  120.0807 6424.7 1
  125.0153 390329.2 63
  134.06 136464.2 22
  134.0973 7053.6 1
  137.0119 13615.2 2
  141.034 16982.9 2
  144.0556 124143.1 20
  147.0916 35406.6 5
  152.0262 1153568.9 187
  153.0214 24823.9 4
  154.0418 11891.5 1
  161.1076 17082.4 2
  197.0841 3044344.5 494
//