ACCESSION: MSBNK-LCSB-LU032206
RECORD_TITLE: 4,4`-Methylenebis(2-methylaniline); 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 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 5297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5295
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.156 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20009173.75
MS$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$SPLASH: splash10-00di-0900000000-48c445ebbee009c48186
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.1
54.0339 C3H4N+ 1 54.0338 0.72
65.0386 C5H5+ 1 65.0386 -0.3
67.0541 C5H7+ 1 67.0542 -1.67
68.0494 C4H6N+ 1 68.0495 -0.76
77.0384 C6H5+ 1 77.0386 -1.67
78.0463 C6H6+ 1 78.0464 -0.71
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -0.54
81.0573 C5H7N+ 1 81.0573 -0.12
91.0542 C7H7+ 1 91.0542 0.16
92.0494 C6H6N+ 1 92.0495 -0.45
93.0573 C6H7N+ 1 93.0573 -0.09
93.0699 C7H9+ 1 93.0699 0.37
94.0652 C6H8N+ 1 94.0651 0.49
102.0465 C8H6+ 1 102.0464 0.74
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.1
105.0447 C6H5N2+ 1 105.0447 0.16
105.0573 C7H7N+ 1 105.0573 0.43
105.0698 C8H9+ 1 105.0699 -0.47
106.0651 C7H8N+ 1 106.0651 -0.25
107.0728 C7H9N+ 1 107.073 -1.07
115.0543 C9H7+ 1 115.0542 0.24
117.057 C8H7N+ 1 117.0573 -2.15
118.0652 C8H8N+ 1 118.0651 0.36
119.0731 C8H9N+ 1 119.073 0.97
120.0808 C8H10N+ 1 120.0808 -0.08
128.062 C10H8+ 1 128.0621 -0.54
129.0698 C10H9+ 1 129.0699 -0.75
130.065 C9H8N+ 1 130.0651 -1.05
141.0699 C11H9+ 1 141.0699 0.3
142.0777 C11H10+ 1 142.0777 0.32
143.0729 C10H9N+ 1 143.073 -0.5
143.0854 C11H11+ 1 143.0855 -0.84
144.0806 C10H10N+ 1 144.0808 -1.01
152.062 C12H8+ 1 152.0621 -0.24
153.0698 C12H9+ 1 153.0699 -0.22
154.0652 C11H8N+ 1 154.0651 0.71
154.0776 C12H10+ 1 154.0777 -0.5
155.0604 C10H7N2+ 1 155.0604 -0.04
155.0855 C12H11+ 1 155.0855 -0.47
156.0809 C11H10N+ 1 156.0808 0.74
157.0885 C11H11N+ 1 157.0886 -0.9
165.0699 C13H9+ 1 165.0699 -0.09
166.0779 C13H10+ 1 166.0777 1.49
167.0731 C12H9N+ 1 167.073 0.78
167.0855 C13H11+ 1 167.0855 0.13
168.0811 C12H10N+ 1 168.0808 2.16
168.0932 C13H12+ 1 168.0934 -0.67
170.0964 C12H12N+ 1 170.0964 0.01
176.0619 C14H8+ 1 176.0621 -0.6
177.0699 C14H9+ 1 177.0699 0.19
178.0777 C14H10+ 1 178.0777 -0.05
179.0856 C14H11+ 1 179.0855 0.31
180.0807 C13H10N+ 1 180.0808 -0.25
181.0881 C13H11N+ 1 181.0886 -2.76
182.0961 C13H12N+ 1 182.0964 -2.05
191.0856 C15H11+ 1 191.0855 0.28
192.0935 C15H12+ 1 192.0934 0.7
193.0886 C14H11N+ 1 193.0886 0.18
193.101 C15H13+ 1 193.1012 -0.7
194.0965 C14H12N+ 1 194.0964 0.21
195.1042 C14H13N+ 1 195.1043 -0.32
208.112 C15H14N+ 1 208.1121 -0.42
211.1229 C14H15N2+ 1 211.123 -0.47
225.1386 C15H17N2+ 1 225.1386 -0.12
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
53.0386 124568.1 13
54.0339 28790.1 3
65.0386 39290.9 4
67.0541 17747.9 1
68.0494 14193.6 1
77.0384 56423.5 6
78.0463 14737.8 1
79.0542 104100.2 11
80.0494 125078 13
81.0573 47160.6 5
91.0542 415964.6 44
92.0494 45068.1 4
93.0573 63007.5 6
93.0699 190937 20
94.0652 64391.3 6
102.0465 31856.8 3
103.0542 487505.4 51
104.0495 15586 1
105.0447 141962.9 15
105.0573 50970.6 5
105.0698 14284.9 1
106.0651 28283.4 3
107.0728 41944.3 4
115.0543 24234.8 2
117.057 23122.5 2
118.0652 75601.4 8
119.0731 115817.5 12
120.0808 9369151 999
128.062 149186.5 15
129.0698 74421.5 7
130.065 43952.9 4
141.0699 43654 4
142.0777 35774.8 3
143.0729 12413.6 1
143.0854 9432.2 1
144.0806 26666.8 2
152.062 113696.8 12
153.0698 127532.6 13
154.0652 14338.8 1
154.0776 33856.4 3
155.0604 22041.1 2
155.0855 47466.4 5
156.0809 17296.9 1
157.0885 14331 1
165.0699 77928.7 8
166.0779 18166 1
167.0731 38452.6 4
167.0855 51534 5
168.0811 19543.7 2
168.0932 14749.3 1
170.0964 13352.8 1
176.0619 29059.2 3
177.0699 92316.5 9
178.0777 744512.8 79
179.0856 61759.6 6
180.0807 1138368.4 121
181.0881 13510.2 1
182.0961 12501.1 1
191.0856 34020.4 3
192.0935 39702.4 4
193.0886 115695.6 12
193.101 22630.7 2
194.0965 609499.8 64
195.1042 96465 10
208.112 25952 2
211.1229 19230.6 2
225.1386 10797.3 1
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