ACCESSION: MSBNK-LCSB-LU075106
RECORD_TITLE: Chlordimeform; LC-ESI-QFT; MS2; CE: 90; 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 5932
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5931
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 36615628.875
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-1900000000-97095494244931c34e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.47
63.0228 C5H3+ 1 63.0229 -1.7
65.0386 C5H5+ 1 65.0386 -0.06
66.0464 C5H6+ 1 66.0464 -0.17
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 0.66
91.0543 C7H7+ 1 91.0542 1.26
92.0496 C6H6N+ 1 92.0495 0.98
98.9997 C5H4Cl+ 1 98.9996 0.52
104.0619 C8H8+ 1 104.0621 -0.99
106.0652 C7H8N+ 1 106.0651 0.65
116.0495 C8H6N+ 1 116.0495 0.48
117.0573 C8H7N+ 1 117.0573 0.18
118.065 C8H8N+ 1 118.0651 -1.27
120.0809 C8H10N+ 1 120.0808 0.66
125.0153 C7H6Cl+ 1 125.0153 0.5
134.06 C5H11ClN2+ 1 134.0605 -3.63
140.0263 C7H7ClN+ 1 140.0262 1.31
141.0338 C7H8ClN+ 1 141.034 -1.5
144.0556 C7H11ClN+ 1 144.0575 -12.63
147.0914 C9H11N2+ 1 147.0917 -1.55
151.0184 C8H6ClN+ 1 151.0183 0.2
152.0262 C8H7ClN+ 1 152.0262 0.52
153.0215 C7H6ClN2+ 1 153.0214 0.36
161.1076 C10H13N2+ 1 161.1073 1.51
197.0843 C10H14ClN2+ 1 197.084 1.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0652 270044.7 31
63.0228 46812.6 5
65.0386 31333 3
66.0464 85893.1 9
89.0386 914408.1 105
90.0465 402089.4 46
91.0543 26340.1 3
92.0496 24494.6 2
98.9997 330283.6 38
104.0619 13906 1
106.0652 101921.3 11
116.0495 106992.9 12
117.0573 8618304 999
118.065 104885.6 12
120.0809 64309 7
125.0153 2355436 273
134.06 167563.3 19
140.0263 26044.5 3
141.0338 49941 5
144.0556 145927.5 16
147.0914 32835 3
151.0184 13339.5 1
152.0262 76612.4 8
153.0215 19606.1 2
161.1076 23442.3 2
197.0843 31235.5 3
//
