ACCESSION: MSBNK-LCSB-LU075105
RECORD_TITLE: Chlordimeform; LC-ESI-QFT; MS2; CE: 75; 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 5943
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5942
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 45107730.25
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-a378f8a27506b34db23a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.73
63.023 C5H3+ 1 63.0229 0.6
66.0465 C5H6+ 1 66.0464 0.98
89.0386 C7H5+ 1 89.0386 -0.05
90.0464 C7H6+ 1 90.0464 0.06
91.0541 C7H7+ 1 91.0542 -1.08
92.0495 C6H6N+ 1 92.0495 0.24
98.9996 C5H4Cl+ 1 98.9996 0.21
104.0623 C8H8+ 1 104.0621 2.01
106.0652 C7H8N+ 1 106.0651 0.29
116.0495 C8H6N+ 1 116.0495 -0.11
117.0573 C8H7N+ 1 117.0573 0.18
118.0652 C8H8N+ 1 118.0651 0.28
120.0808 C8H10N+ 1 120.0808 0.35
125.0153 C7H6Cl+ 1 125.0153 0.56
134.0601 C5H11ClN2+ 1 134.0605 -3.52
134.0965 C9H12N+ 1 134.0964 0.39
140.0264 C7H7ClN+ 1 140.0262 1.42
141.0339 C7H8ClN+ 1 141.034 -0.41
144.0557 C7H11ClN+ 1 144.0575 -12.21
147.0916 C9H11N2+ 1 147.0917 -0.41
151.0184 C8H6ClN+ 1 151.0183 0.6
152.0262 C8H7ClN+ 1 152.0262 0.32
153.0213 C7H6ClN2+ 1 153.0214 -0.44
154.0419 C8H9ClN+ 1 154.0418 0.76
161.1073 C10H13N2+ 1 161.1073 0.09
197.0841 C10H14ClN2+ 1 197.084 0.74
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
58.0652 290826.1 34
63.023 10768.2 1
66.0465 12499.4 1
89.0386 205716 24
90.0464 73207.3 8
91.0541 8859.6 1
92.0495 23364.6 2
98.9996 55203.1 6
104.0623 11446.6 1
106.0652 29782.4 3
116.0495 60028.8 7
117.0573 8433047 999
118.0652 67487 7
120.0808 30906.4 3
125.0153 1361962.8 161
134.0601 180630.5 21
134.0965 9769.5 1
140.0264 16736.6 1
141.0339 52890.7 6
144.0557 150898.3 17
147.0916 48279.6 5
151.0184 8900.6 1
152.0262 382531.5 45
153.0213 40563.7 4
154.0419 16316.7 1
161.1073 31034.5 3
197.0841 330283.7 39
//
