ACCESSION: MSBNK-LCSB-LU031506
RECORD_TITLE: 4,4`-Methylenebis(2,6-diethylaniline); 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 315
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 8863
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8861
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4,4'-Methylenebis(2,6-diethylaniline)
CH$NAME: 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30N2
CH$EXACT_MASS: 310.2409
CH$SMILES: CCC1=CC(CC2=CC(CC)=C(N)C(CC)=C2)=CC(CC)=C1N
CH$IUPAC: InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3
CH$LINK: CAS
13829-21-5
CH$LINK: PUBCHEM
CID:83656
CH$LINK: INCHIKEY
NWIVYGKSHSJHEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
75480
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.990 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2482
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31100655.15625
MS$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$SPLASH: splash10-0002-0910000000-f00d03b6118da3193f9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.83
55.0542 C4H7+ 1 55.0542 -1.07
65.0385 C5H5+ 1 65.0386 -1.83
67.0542 C5H7+ 1 67.0542 -0.42
77.0386 C6H5+ 1 77.0386 -0.29
78.0463 C6H6+ 1 78.0464 -1.3
79.0541 C6H7+ 1 79.0542 -1.05
80.0494 C5H6N+ 1 80.0495 -1.11
89.0385 C7H5+ 1 89.0386 -1.42
91.0542 C7H7+ 1 91.0542 -0.51
92.062 C7H8+ 1 92.0621 -0.9
93.0573 C6H7N+ 1 93.0573 -0.34
93.0698 C7H9+ 1 93.0699 -0.7
94.0651 C6H8N+ 1 94.0651 -0.56
95.0729 C6H9N+ 1 95.073 -0.6
103.0542 C8H7+ 1 103.0542 -0.19
104.0493 C7H6N+ 1 104.0495 -1.22
104.062 C8H8+ 1 104.0621 -0.52
105.0699 C8H9+ 1 105.0699 -0.25
106.065 C7H8N+ 1 106.0651 -0.76
107.0729 C7H9N+ 1 107.073 -0.78
107.0854 C8H11+ 1 107.0855 -0.95
108.0807 C7H10N+ 1 108.0808 -0.95
115.0542 C9H7+ 1 115.0542 -0.36
116.062 C9H8+ 1 116.0621 -0.39
117.0698 C9H9+ 1 117.0699 -0.8
118.065 C8H8N+ 1 118.0651 -0.93
119.0729 C8H9N+ 1 119.073 -0.38
119.0854 C9H11+ 1 119.0855 -1.04
120.0807 C8H10N+ 1 120.0808 -0.4
121.0884 C8H11N+ 1 121.0886 -1.25
128.062 C10H8+ 1 128.0621 -0.66
129.0698 C10H9+ 1 129.0699 -0.75
130.0653 C9H8N+ 1 130.0651 1.06
130.0776 C10H10+ 1 130.0777 -0.6
131.073 C9H9N+ 1 131.073 0.14
131.0854 C10H11+ 1 131.0855 -1.16
132.0807 C9H10N+ 1 132.0808 -0.53
133.0885 C9H11N+ 1 133.0886 -0.62
134.0963 C9H12N+ 1 134.0964 -0.7
141.0698 C11H9+ 1 141.0699 -0.56
142.0776 C11H10+ 1 142.0777 -0.43
143.0729 C10H9N+ 1 143.073 -0.18
143.0857 C11H11+ 1 143.0855 1.4
144.0808 C10H10N+ 1 144.0808 0.37
145.0889 C10H11N+ 1 145.0886 1.75
145.1012 C11H13+ 1 145.1012 0.16
146.0963 C10H12N+ 1 146.0964 -0.54
147.1041 C10H13N+ 1 147.1043 -1.14
148.1119 C10H14N+ 1 148.1121 -1.22
154.0777 C12H10+ 1 154.0777 -0.3
155.0603 C10H7N2+ 1 155.0604 -0.64
155.0852 C12H11+ 1 155.0855 -2.05
156.0809 C11H10N+ 1 156.0808 0.74
157.0889 C11H11N+ 1 157.0886 2.21
158.0964 C11H12N+ 1 158.0964 -0.1
160.1119 C11H14N+ 1 160.1121 -0.92
161.12 C11H15N+ 1 161.1199 0.52
162.1276 C11H16N+ 1 162.1277 -0.87
165.0696 C13H9+ 1 165.0699 -1.67
167.0853 C13H11+ 1 167.0855 -1.24
170.0965 C12H12N+ 1 170.0964 0.46
171.1038 C12H13N+ 1 171.1043 -2.38
172.1116 C12H14N+ 1 172.1121 -2.79
178.0774 C14H10+ 1 178.0777 -1.76
179.0853 C14H11+ 1 179.0855 -1.14
180.0806 C13H10N+ 1 180.0808 -1.01
181.0883 C13H11N+ 1 181.0886 -1.83
181.1011 C14H13+ 1 181.1012 -0.25
182.0961 C13H12N+ 1 182.0964 -1.55
190.0778 C15H10+ 1 190.0777 0.42
191.0853 C15H11+ 1 191.0855 -1.32
192.0928 C15H12+ 1 192.0934 -3.04
193.0886 C14H11N+ 1 193.0886 -0.14
193.1007 C15H13+ 1 193.1012 -2.68
194.0964 C14H12N+ 1 194.0964 -0.03
194.1073 C15H14+ 1 194.109 -9.01
195.1042 C14H13N+ 1 195.1043 -0.24
196.1116 C14H14N+ 1 196.1121 -2.24
203.0855 C16H11+ 1 203.0855 -0.28
204.0933 C16H12+ 1 204.0934 -0.48
205.0884 C15H11N+ 1 205.0886 -0.88
205.101 C16H13+ 1 205.1012 -1.04
206.0963 C15H12N+ 1 206.0964 -0.41
207.1041 C15H13N+ 1 207.1043 -0.53
208.1118 C15H14N+ 1 208.1121 -1.16
209.1072 C14H13N2+ 1 209.1073 -0.38
209.1198 C15H15N+ 1 209.1199 -0.69
210.1271 C15H16N+ 1 210.1277 -2.77
217.1012 C17H13+ 1 217.1012 -0.07
218.1087 C17H14+ 1 218.109 -1.51
219.1039 C16H13N+ 1 219.1043 -1.47
219.1167 C17H15+ 1 219.1168 -0.71
220.112 C16H14N+ 1 220.1121 -0.47
221.1197 C16H15N+ 1 221.1199 -0.85
222.1148 C15H14N2+ 1 222.1151 -1.71
222.1275 C16H16N+ 1 222.1277 -1.17
223.1224 C15H15N2+ 1 223.123 -2.56
223.1351 C16H17N+ 1 223.1356 -1.82
224.1428 C16H18N+ 1 224.1434 -2.61
233.1326 C18H17+ 1 233.1325 0.56
234.1276 C17H16N+ 1 234.1277 -0.65
235.1355 C17H17N+ 1 235.1356 -0.29
236.1432 C17H18N+ 1 236.1434 -0.92
237.1384 C16H17N2+ 1 237.1386 -1.07
237.1509 C17H19N+ 1 237.1512 -1.34
238.159 C17H20N+ 1 238.159 -0.29
248.1432 C18H18N+ 1 248.1434 -0.62
249.1511 C18H19N+ 1 249.1512 -0.47
250.159 C18H20N+ 1 250.159 -0.08
251.1539 C17H19N2+ 1 251.1543 -1.69
253.1696 C17H21N2+ 1 253.1699 -1.39
264.1745 C19H22N+ 1 264.1747 -0.85
265.1694 C18H21N2+ 1 265.1699 -1.91
266.1741 C18H22N2+ 1 266.1778 -13.63
278.1898 C20H24N+ 1 278.1903 -1.99
281.2016 C19H25N2+ 1 281.2012 1.18
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
53.0385 55908.5 6
55.0542 8796.8 1
65.0385 66808.8 7
67.0542 43785 5
77.0386 26207.1 3
78.0463 52019.9 6
79.0541 229885 27
80.0494 139812.6 16
89.0385 9905.1 1
91.0542 1358487.6 161
92.062 44119.3 5
93.0573 24221.4 2
93.0698 57515.7 6
94.0651 560188.2 66
95.0729 68751.3 8
103.0542 178812.3 21
104.0493 85067.6 10
104.062 27628.5 3
105.0699 1021554.1 121
106.065 186032.7 22
107.0729 41979.9 4
107.0854 27611.5 3
108.0807 18864.7 2
115.0542 2418124.2 287
116.062 508712.2 60
117.0698 1407570.5 167
118.065 401366.7 47
119.0729 1296393.6 154
119.0854 109187.1 12
120.0807 111421.8 13
121.0884 13600.2 1
128.062 538217.2 64
129.0698 970470.1 115
130.0653 262374.2 31
130.0776 661945.9 78
131.073 223145.5 26
131.0854 45140.7 5
132.0807 1546471.5 183
133.0885 300827.7 35
134.0963 301704.8 35
141.0698 43841.6 5
142.0776 23694.7 2
143.0729 53444.1 6
143.0857 76356.6 9
144.0808 112999.2 13
145.0889 84070.4 9
145.1012 351193 41
146.0963 8400146 999
147.1041 5380642.5 639
148.1119 9651.1 1
154.0777 14452 1
155.0603 56973.4 6
155.0852 12291.8 1
156.0809 40383.5 4
157.0889 35020.4 4
158.0964 26730 3
160.1119 96637 11
161.12 10038.3 1
162.1276 5800079.5 689
165.0696 58103.5 6
167.0853 28890.6 3
170.0965 23186 2
171.1038 17776.2 2
172.1116 12568.1 1
178.0774 82187.3 9
179.0853 79166.5 9
180.0806 175350.7 20
181.0883 47240.2 5
181.1011 14106.9 1
182.0961 16820.5 2
190.0778 73000.3 8
191.0853 120169.9 14
192.0928 38352.1 4
193.0886 391769.3 46
193.1007 36667.5 4
194.0964 150331.4 17
194.1073 10735.1 1
195.1042 22965.2 2
196.1116 17493 2
203.0855 118973.1 14
204.0933 114022.9 13
205.0884 35945.1 4
205.101 111725.8 13
206.0963 1276380.2 151
207.1041 639255.8 76
208.1118 176362.6 20
209.1072 18504.6 2
209.1198 32646.8 3
210.1271 14337.9 1
217.1012 48920.3 5
218.1087 27244.8 3
219.1039 55292.2 6
219.1167 53896.9 6
220.112 511184.6 60
221.1197 813434.1 96
222.1148 27673.8 3
222.1275 93556.1 11
223.1224 23069.5 2
223.1351 13917 1
224.1428 12955.6 1
233.1326 28566 3
234.1276 171080.9 20
235.1355 192194 22
236.1432 269284.8 32
237.1384 23702.4 2
237.1509 9459.3 1
238.159 25892.5 3
248.1432 203580.7 24
249.1511 61120.1 7
250.159 101672 12
251.1539 14603.9 1
253.1696 8994 1
264.1745 385686.9 45
265.1694 46838 5
266.1741 16949.5 2
278.1898 8645.7 1
281.2016 13502.1 1
//
