ACCESSION: MSBNK-LCSB-LU032204
RECORD_TITLE: 4,4`-Methylenebis(2-methylaniline); 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 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 5344
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5342
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 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$CHROMATOGRAPHY: RETENTION_TIME 10.156 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15510010.90625
MS$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$SPLASH: splash10-00di-0900000000-2a63513eeefd77aa06ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.04
54.0338 C3H4N+ 1 54.0338 0.23
68.0494 C4H6N+ 1 68.0495 -0.65
79.0541 C6H7+ 1 79.0542 -1.53
80.0494 C5H6N+ 1 80.0495 -1.11
81.0573 C5H7N+ 1 81.0573 -0.31
91.0542 C7H7+ 1 91.0542 -0.67
93.0698 C7H9+ 1 93.0699 -0.29
94.0651 C6H8N+ 1 94.0651 -0.15
103.0542 C8H7+ 1 103.0542 -0.34
105.0446 C6H5N2+ 1 105.0447 -1.14
105.0698 C8H9+ 1 105.0699 -0.76
107.073 C7H9N+ 1 107.073 0.29
118.0651 C8H8N+ 1 118.0651 -0.22
119.073 C8H9N+ 1 119.073 0.39
120.0807 C8H10N+ 1 120.0808 -0.66
128.0618 C10H8+ 1 128.0621 -1.73
129.0697 C10H9+ 1 129.0699 -1.1
141.0698 C11H9+ 1 141.0699 -0.89
142.0776 C11H10+ 1 142.0777 -0.65
143.0854 C11H11+ 1 143.0855 -0.73
144.0806 C10H10N+ 1 144.0808 -0.9
145.0883 C10H11N+ 1 145.0886 -1.82
152.062 C12H8+ 1 152.0621 -0.34
153.0696 C12H9+ 1 153.0699 -1.91
154.0777 C12H10+ 1 154.0777 0.1
155.0854 C12H11+ 1 155.0855 -0.87
157.1008 C12H13+ 1 157.1012 -2.18
165.0697 C13H9+ 1 165.0699 -1.2
166.0776 C13H10+ 1 166.0777 -0.35
167.073 C12H9N+ 1 167.073 0.05
167.0856 C13H11+ 1 167.0855 0.31
168.0808 C12H10N+ 1 168.0808 0.34
168.0932 C13H12+ 1 168.0934 -0.85
169.1012 C13H13+ 1 169.1012 0.34
170.0961 C12H12N+ 1 170.0964 -1.96
177.0699 C14H9+ 1 177.0699 -0.07
178.0776 C14H10+ 1 178.0777 -0.48
179.0856 C14H11+ 1 179.0855 0.4
180.0806 C13H10N+ 1 180.0808 -0.76
181.0884 C13H11N+ 1 181.0886 -0.99
181.1011 C14H13+ 1 181.1012 -0.67
182.0964 C13H12N+ 1 182.0964 -0.21
183.1167 C14H15+ 1 183.1168 -0.79
191.0849 C15H11+ 1 191.0855 -3.07
192.0932 C15H12+ 1 192.0934 -0.97
193.0892 C14H11N+ 1 193.0886 3.26
193.1011 C15H13+ 1 193.1012 -0.31
194.0964 C14H12N+ 1 194.0964 -0.27
195.1042 C14H13N+ 1 195.1043 -0.4
208.1119 C15H14N+ 1 208.1121 -0.64
209.1197 C15H15N+ 1 209.1199 -0.91
210.1275 C15H16N+ 1 210.1277 -1.02
211.123 C14H15N2+ 1 211.123 -0.04
225.1382 C15H17N2+ 1 225.1386 -1.68
226.1433 C15H18N2+ 1 226.1464 -13.93
227.1541 C15H19N2+ 1 227.1543 -0.68
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0386 11858.3 1
54.0338 13209.6 1
68.0494 25806.7 2
79.0541 34140.5 3
80.0494 46884.9 4
81.0573 57584.1 5
91.0542 53097.3 4
93.0698 43810.6 4
94.0651 15179.8 1
103.0542 202288.5 18
105.0446 11129.1 1
105.0698 27851.9 2
107.073 21439.9 1
118.0651 36328.9 3
119.073 18016.6 1
120.0807 10715956 999
128.0618 39996.1 3
129.0697 237937.7 22
141.0698 32228.2 3
142.0776 40464.1 3
143.0854 38205.9 3
144.0806 21412.7 1
145.0883 23272.8 2
152.062 13471 1
153.0696 15351.9 1
154.0777 38370.5 3
155.0854 86239.2 8
157.1008 20886.2 1
165.0697 41043.7 3
166.0776 24598.2 2
167.073 20612 1
167.0856 26675.1 2
168.0808 29315.4 2
168.0932 42915.8 4
169.1012 41215.1 3
170.0961 12094.4 1
177.0699 19937.3 1
178.0776 1005716.1 93
179.0856 28444.8 2
180.0806 609019.8 56
181.0884 59683.9 5
181.1011 19344.3 1
182.0964 55983.5 5
183.1167 31403.6 2
191.0849 11505.5 1
192.0932 42441.8 3
193.0892 34231 3
193.1011 482433.8 44
194.0964 320088.1 29
195.1042 766168.4 71
208.1119 51299 4
209.1197 21527.5 2
210.1275 124256.5 11
211.123 28136.8 2
225.1382 27620 2
226.1433 12461.2 1
227.1541 742765.2 69
//
