ACCESSION: MSBNK-LCSB-LU031503
RECORD_TITLE: 4,4`-Methylenebis(2,6-diethylaniline); LC-ESI-QFT; MS2; CE: 45; 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 8912
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8910
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 33129501.40625
MS$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$SPLASH: splash10-03di-0913000000-5d819fe1ba8d8ac1b3a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.26
93.0699 C7H9+ 1 93.0699 0.37
103.0541 C8H7+ 1 103.0542 -0.86
105.0698 C8H9+ 1 105.0699 -0.54
106.0651 C7H8N+ 1 106.0651 -0.11
115.0541 C9H7+ 1 115.0542 -1.49
116.0619 C9H8+ 1 116.0621 -1.37
117.0698 C9H9+ 1 117.0699 -0.87
118.0648 C8H8N+ 1 118.0651 -3.06
119.0855 C9H11+ 1 119.0855 -0.53
120.0808 C8H10N+ 1 120.0808 -0.02
128.0618 C10H8+ 1 128.0621 -1.85
129.0697 C10H9+ 1 129.0699 -1.1
130.0777 C10H10+ 1 130.0777 -0.37
131.0728 C9H9N+ 1 131.073 -1.37
131.0853 C10H11+ 1 131.0855 -1.62
132.0807 C9H10N+ 1 132.0808 -0.64
133.0885 C9H11N+ 1 133.0886 -1.07
133.101 C10H13+ 1 133.1012 -1.44
134.0963 C9H12N+ 1 134.0964 -0.7
143.0856 C11H11+ 1 143.0855 0.66
145.1011 C11H13+ 1 145.1012 -0.68
146.0962 C10H12N+ 1 146.0964 -1.58
147.1042 C10H13N+ 1 147.1043 -0.41
147.1167 C11H15+ 1 147.1168 -0.95
148.1119 C10H14N+ 1 148.1121 -1.52
149.12 C10H15N+ 1 149.1199 0.35
157.1011 C12H13+ 1 157.1012 -0.72
160.1121 C11H14N+ 1 160.1121 -0.06
162.1275 C11H16N+ 1 162.1277 -1.15
174.1276 C12H16N+ 1 174.1277 -0.62
193.1014 C15H13+ 1 193.1012 1.27
206.1087 C16H14+ 1 206.109 -1.46
207.1042 C15H13N+ 1 207.1043 -0.3
207.117 C16H15+ 1 207.1168 0.64
208.1119 C15H14N+ 1 208.1121 -0.94
220.1243 C17H16+ 1 220.1247 -1.38
221.1198 C16H15N+ 1 221.1199 -0.37
222.1273 C16H16N+ 1 222.1277 -1.92
233.132 C18H17+ 1 233.1325 -2.12
236.1432 C17H18N+ 1 236.1434 -0.92
237.151 C17H19N+ 1 237.1512 -0.76
238.1587 C17H20N+ 1 238.159 -1.57
248.1558 C19H20+ 1 248.156 -0.51
249.151 C18H19N+ 1 249.1512 -0.72
250.1588 C18H20N+ 1 250.159 -0.87
253.1696 C17H21N2+ 1 253.1699 -1.15
264.1743 C19H22N+ 1 264.1747 -1.31
265.1823 C19H23N+ 1 265.1825 -0.88
266.1903 C19H24N+ 1 266.1903 -0.11
267.1858 C18H23N2+ 1 267.1856 0.77
278.1897 C20H24N+ 1 278.1903 -2.32
279.1981 C20H25N+ 1 279.1982 -0.06
281.2008 C19H25N2+ 1 281.2012 -1.42
292.2059 C21H26N+ 1 292.206 -0.43
294.2215 C21H28N+ 1 294.2216 -0.39
295.2165 C20H27N2+ 1 295.2169 -1.14
296.2244 C20H28N2+ 1 296.2247 -1.18
309.2324 C21H29N2+ 1 309.2325 -0.5
311.2479 C21H31N2+ 1 311.2482 -0.86
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
91.0541 75617.2 4
93.0699 25824.3 1
103.0541 17558.3 1
105.0698 181400.1 10
106.0651 20989.4 1
115.0541 61767.7 3
116.0619 20920.5 1
117.0698 1463760.8 84
118.0648 30274.8 1
119.0855 96599.6 5
120.0808 19041.7 1
128.0618 34691.5 2
129.0697 50573.6 2
130.0777 186190.1 10
131.0728 30521.7 1
131.0853 33224.8 1
132.0807 77919.1 4
133.0885 21030.6 1
133.101 88498.3 5
134.0963 246197.3 14
143.0856 85559.5 4
145.1011 3614620.8 209
146.0962 215929.6 12
147.1042 143996.6 8
147.1167 267050.6 15
148.1119 106682.8 6
149.12 23116.5 1
157.1011 23155.7 1
160.1121 159916.6 9
162.1275 17210052 999
174.1276 99852.6 5
193.1014 18997.1 1
206.1087 24852.7 1
207.1042 18712 1
207.117 18549.4 1
208.1119 26007.1 1
220.1243 21425.7 1
221.1198 74248 4
222.1273 53742.7 3
233.132 20299.2 1
236.1432 481442.6 27
237.151 71450 4
238.1587 66990.2 3
248.1558 26740.7 1
249.151 18250.2 1
250.1588 521956.1 30
253.1696 18319.8 1
264.1743 134035.9 7
265.1823 899884.3 52
266.1903 188993.2 10
267.1858 23995.8 1
278.1897 20644.6 1
279.1981 21530.9 1
281.2008 30819.5 1
292.2059 43000 2
294.2215 628140.2 36
295.2165 250145.4 14
296.2244 18824.2 1
309.2324 505331.1 29
311.2479 8184084 475
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