ACCESSION: MSBNK-LCSB-LU032205
RECORD_TITLE: 4,4`-Methylenebis(2-methylaniline); 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 322
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 5314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5313
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4,4'-Methylenebis(2-methylaniline)
CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H18N2
CH$EXACT_MASS: 226.1470
CH$SMILES: CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1
CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3
CH$LINK: CAS
838-88-0
CH$LINK: CHEBI
82343
CH$LINK: KEGG
C19260
CH$LINK: PUBCHEM
CID:13283
CH$LINK: INCHIKEY
WECDUOXQLAIPQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12723
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.156 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14920773.75
MS$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$SPLASH: splash10-00di-0900000000-d33765c7dcbac79e1a94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.53
54.0338 C3H4N+ 1 54.0338 -0.76
65.0386 C5H5+ 1 65.0386 -0.19
67.0542 C5H7+ 1 67.0542 -0.08
68.0494 C4H6N+ 1 68.0495 -0.43
77.0383 C6H5+ 1 77.0386 -2.96
79.0542 C6H7+ 1 79.0542 -0.18
80.0494 C5H6N+ 1 80.0495 -0.45
81.0574 C5H7N+ 1 81.0573 0.72
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 -0.12
93.0573 C6H7N+ 1 93.0573 -0.5
93.0699 C7H9+ 1 93.0699 0.78
94.0652 C6H8N+ 1 94.0651 0.66
102.0464 C8H6+ 1 102.0464 -0.23
103.0543 C8H7+ 1 103.0542 0.25
105.0447 C6H5N2+ 1 105.0447 -0.05
105.0574 C7H7N+ 1 105.0573 0.65
105.07 C8H9+ 1 105.0699 0.84
107.073 C7H9N+ 1 107.073 0.07
115.0542 C9H7+ 1 115.0542 0.17
117.0573 C8H7N+ 1 117.0573 0.2
118.0652 C8H8N+ 1 118.0651 0.55
119.0731 C8H9N+ 1 119.073 1.35
120.0808 C8H10N+ 1 120.0808 -0.02
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.4
130.0652 C9H8N+ 1 130.0651 0.94
141.0699 C11H9+ 1 141.0699 -0.02
142.0777 C11H10+ 1 142.0777 -0.11
143.0857 C11H11+ 1 143.0855 1.3
144.0808 C10H10N+ 1 144.0808 0.05
145.0885 C10H11N+ 1 145.0886 -0.56
152.0617 C12H8+ 1 152.0621 -2.15
153.0697 C12H9+ 1 153.0699 -0.92
154.0777 C12H10+ 1 154.0777 0
155.0604 C10H7N2+ 1 155.0604 -0.04
155.0855 C12H11+ 1 155.0855 0.02
157.0887 C11H11N+ 1 157.0886 0.46
165.0698 C13H9+ 1 165.0699 -0.56
166.0776 C13H10+ 1 166.0777 -0.35
167.073 C12H9N+ 1 167.073 0.42
167.0856 C13H11+ 1 167.0855 0.31
168.081 C12H10N+ 1 168.0808 1.07
168.0932 C13H12+ 1 168.0934 -1.13
169.101 C13H13+ 1 169.1012 -0.83
170.0964 C12H12N+ 1 170.0964 -0.43
176.0619 C14H8+ 1 176.0621 -0.6
177.0699 C14H9+ 1 177.0699 0.36
178.0777 C14H10+ 1 178.0777 0.12
179.0856 C14H11+ 1 179.0855 0.4
180.0807 C13H10N+ 1 180.0808 -0.17
181.0886 C13H11N+ 1 181.0886 0.11
182.0966 C13H12N+ 1 182.0964 1.21
191.0853 C15H11+ 1 191.0855 -1.16
192.0934 C15H12+ 1 192.0934 0.22
193.0887 C14H11N+ 1 193.0886 0.65
193.1012 C15H13+ 1 193.1012 0.09
194.0965 C14H12N+ 1 194.0964 0.44
195.1043 C14H13N+ 1 195.1043 0.31
208.1122 C15H14N+ 1 208.1121 0.6
209.1195 C15H15N+ 1 209.1199 -1.71
210.1278 C15H16N+ 1 210.1277 0.28
211.1232 C14H15N2+ 1 211.123 0.9
225.1385 C15H17N2+ 1 225.1386 -0.53
227.1542 C15H19N2+ 1 227.1543 -0.27
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0386 48977.5 4
54.0338 19433.3 1
65.0386 13269.4 1
67.0542 11417.4 1
68.0494 21971.9 1
77.0383 26832 2
79.0542 67431.3 6
80.0494 73889.7 6
81.0574 39701.4 3
91.0542 211617.8 18
92.0495 23447.7 2
93.0573 30248.3 2
93.0699 116280.9 10
94.0652 30414.7 2
102.0464 12371.4 1
103.0543 382769.2 34
105.0447 61222.5 5
105.0574 21639.9 1
105.07 23047.7 2
107.073 35768.1 3
115.0542 12974.5 1
117.0573 13885.9 1
118.0652 54726.8 4
119.0731 54131.3 4
120.0808 11175653 999
128.062 91964.6 8
129.0698 161615.2 14
130.0652 41188.8 3
141.0699 32069.3 2
142.0777 48085.5 4
143.0857 19037.9 1
144.0808 24765.1 2
145.0885 12584.9 1
152.0617 40363.6 3
153.0697 54111.6 4
154.0777 48368.1 4
155.0604 15472.8 1
155.0855 82320.1 7
157.0887 13920.1 1
165.0698 59981.9 5
166.0776 24528.7 2
167.073 41480 3
167.0856 29606.3 2
168.081 24884.1 2
168.0932 36651.5 3
169.101 19837.7 1
170.0964 21709.8 1
176.0619 12625 1
177.0699 24887.7 2
178.0777 1044712.4 93
179.0856 59074.1 5
180.0807 1063896.8 95
181.0886 42975.1 3
182.0966 27717.2 2
191.0853 28050 2
192.0934 54019.9 4
193.0887 64260.7 5
193.1012 149700 13
194.0965 658512 58
195.1043 380939.2 34
208.1122 37012.7 3
209.1195 18851.5 1
210.1278 26623.2 2
211.1232 32295.3 2
225.1385 12639.6 1
227.1542 49744.6 4
//
