ACCESSION: MSBNK-LCSB-LU128504
RECORD_TITLE: 4,4`-Methylenebis(N,N-dimethylaniline); 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 1285
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5472
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4,4'-Methylenebis(N,N-dimethylaniline)
CH$NAME: 4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22N2
CH$EXACT_MASS: 254.1783
CH$SMILES: CN(C)C1=CC=C(CC2=CC=C(C=C2)N(C)C)C=C1
CH$IUPAC: InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
CH$LINK: CAS
101-61-1
CH$LINK: CHEBI
34370
CH$LINK: KEGG
C14135
CH$LINK: PUBCHEM
CID:7567
CH$LINK: INCHIKEY
JNRLEMMIVRBKJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21106506
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.439 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26361031
MS$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$SPLASH: splash10-000i-0590000000-f42847ebcc7a27c5389c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 1.01
118.0651 C8H8N+ 1 118.0651 -0.51
119.0729 C8H9N+ 1 119.073 -0.22
120.0808 C8H10N+ 1 120.0808 0.07
121.0886 C8H11N+ 1 121.0886 0.04
122.0965 C8H12N+ 1 122.0964 0.26
132.0808 C9H10N+ 1 132.0808 0.3
133.0887 C9H11N+ 1 133.0886 0.89
134.0964 C9H12N+ 1 134.0964 -0.35
157.0884 C11H11N+ 1 157.0886 -1.34
163.1227 C10H15N2+ 1 163.123 -1.53
165.0701 C13H9+ 1 165.0699 1.34
170.0964 C12H12N+ 1 170.0964 -0.13
180.0807 C13H10N+ 1 180.0808 -0.15
181.0885 C13H11N+ 1 181.0886 -0.73
182.0964 C13H12N+ 1 182.0964 -0.37
194.0966 C14H12N+ 1 194.0964 0.67
195.1042 C14H13N+ 1 195.1043 -0.41
196.1121 C14H14N+ 1 196.1121 0.08
197.1197 C14H15N+ 1 197.1199 -1.14
208.1119 C15H14N+ 1 208.1121 -0.88
209.1083 C14H13N2+ 1 209.1073 4.49
209.12 C15H15N+ 1 209.1199 0.68
210.1277 C15H16N+ 1 210.1277 -0.24
223.1229 C15H15N2+ 1 223.123 -0.42
224.1306 C15H16N2+ 1 224.1308 -0.73
225.1386 C15H17N2+ 1 225.1386 -0.16
239.1542 C16H19N2+ 1 239.1543 -0.19
240.1619 C16H20N2+ 1 240.1621 -0.73
255.1856 C17H23N2+ 1 255.1856 0.11
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0543 12712.6 1
118.0651 187011 18
119.0729 95469.3 9
120.0808 695031.5 68
121.0886 556148.8 54
122.0965 78060.7 7
132.0808 128277.6 12
133.0887 73870.5 7
134.0964 2895118.8 284
157.0884 13397.9 1
163.1227 16984.3 1
165.0701 18912.8 1
170.0964 12888.8 1
180.0807 89784.6 8
181.0885 134812 13
182.0964 10719.1 1
194.0966 84970.5 8
195.1042 99160.6 9
196.1121 4542002.5 446
197.1197 14038.9 1
208.1119 37238.2 3
209.1083 11100.6 1
209.12 41533.4 4
210.1277 2470200.8 242
223.1229 40461.1 3
224.1306 102180 10
225.1386 908761.4 89
239.1542 10173179 999
240.1619 3591050.2 352
255.1856 113970 11
//