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MassBank Record: MSBNK-LCSB-LU031504

4,4`-Methylenebis(2,6-diethylaniline); LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU031504
RECORD_TITLE: 4,4`-Methylenebis(2,6-diethylaniline); 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 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 8907
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8905
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 39710450.46875
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$SPLASH: splash10-03di-0910000000-daad6367aad51f61dd4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.87
  79.0541 C6H7+ 1 79.0542 -1.34
  91.0542 C7H7+ 1 91.0542 -0.59
  93.0697 C7H9+ 1 93.0699 -1.85
  94.065 C6H8N+ 1 94.0651 -1.21
  103.0541 C8H7+ 1 103.0542 -1.37
  105.0699 C8H9+ 1 105.0699 -0.11
  106.0651 C7H8N+ 1 106.0651 -0.04
  107.0856 C8H11+ 1 107.0855 0.54
  115.0541 C9H7+ 1 115.0542 -0.69
  116.062 C9H8+ 1 116.0621 -0.71
  117.0698 C9H9+ 1 117.0699 -0.54
  118.065 C8H8N+ 1 118.0651 -0.8
  119.0729 C8H9N+ 1 119.073 -0.12
  119.0855 C9H11+ 1 119.0855 -0.46
  120.0808 C8H10N+ 1 120.0808 0.17
  128.062 C10H8+ 1 128.0621 -0.3
  129.0697 C10H9+ 1 129.0699 -0.99
  130.0656 C9H8N+ 1 130.0651 3.76
  130.0777 C10H10+ 1 130.0777 -0.37
  131.0731 C9H9N+ 1 131.073 0.84
  131.0856 C10H11+ 1 131.0855 0.36
  132.0807 C9H10N+ 1 132.0808 -0.64
  133.0886 C9H11N+ 1 133.0886 -0.27
  133.1011 C10H13+ 1 133.1012 -0.29
  134.0963 C9H12N+ 1 134.0964 -0.59
  143.0855 C11H11+ 1 143.0855 0.12
  144.0807 C10H10N+ 1 144.0808 -0.37
  145.1011 C11H13+ 1 145.1012 -0.26
  146.0963 C10H12N+ 1 146.0964 -0.54
  147.1042 C10H13N+ 1 147.1043 -0.62
  147.1162 C11H15+ 1 147.1168 -3.96
  148.1118 C10H14N+ 1 148.1121 -1.83
  149.1199 C10H15N+ 1 149.1199 -0.27
  158.0963 C11H12N+ 1 158.0964 -0.49
  159.1041 C11H13N+ 1 159.1043 -0.66
  160.1122 C11H14N+ 1 160.1121 0.51
  161.1202 C11H15N+ 1 161.1199 1.66
  162.1276 C11H16N+ 1 162.1277 -0.78
  172.1119 C12H14N+ 1 172.1121 -1.1
  174.128 C12H16N+ 1 174.1277 1.31
  191.0854 C15H11+ 1 191.0855 -0.76
  193.0899 C14H11N+ 1 193.0886 6.66
  193.1009 C15H13+ 1 193.1012 -1.57
  194.0965 C14H12N+ 1 194.0964 0.36
  205.1008 C16H13+ 1 205.1012 -1.71
  206.0961 C15H12N+ 1 206.0964 -1.44
  206.1089 C16H14+ 1 206.109 -0.72
  207.1043 C15H13N+ 1 207.1043 0.06
  208.1119 C15H14N+ 1 208.1121 -0.86
  209.1195 C15H15N+ 1 209.1199 -1.78
  210.1279 C15H16N+ 1 210.1277 0.94
  219.1167 C17H15+ 1 219.1168 -0.71
  220.1123 C16H14N+ 1 220.1121 1.2
  220.1249 C17H16+ 1 220.1247 0.91
  221.1197 C16H15N+ 1 221.1199 -0.78
  222.1276 C16H16N+ 1 222.1277 -0.34
  233.1317 C18H17+ 1 233.1325 -3.17
  234.1274 C17H16N+ 1 234.1277 -1.23
  235.1355 C17H17N+ 1 235.1356 -0.23
  236.1432 C17H18N+ 1 236.1434 -0.66
  237.1509 C17H19N+ 1 237.1512 -1.21
  238.1586 C17H20N+ 1 238.159 -1.89
  250.1589 C18H20N+ 1 250.159 -0.32
  253.1697 C17H21N2+ 1 253.1699 -0.97
  264.1745 C19H22N+ 1 264.1747 -0.62
  265.1824 C19H23N+ 1 265.1825 -0.42
  266.1909 C19H24N+ 1 266.1903 2.29
  267.1855 C18H23N2+ 1 267.1856 -0.14
  278.1902 C20H24N+ 1 278.1903 -0.57
  281.2014 C19H25N2+ 1 281.2012 0.64
  292.2051 C21H26N+ 1 292.206 -3.04
  294.2214 C21H28N+ 1 294.2216 -0.81
  295.2172 C20H27N2+ 1 295.2169 1.13
  309.2326 C21H29N2+ 1 309.2325 0.29
  311.248 C21H31N2+ 1 311.2482 -0.57
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  67.0542 51479.9 2
  79.0541 52051.3 2
  91.0542 409441.4 17
  93.0697 53888.6 2
  94.065 32627.5 1
  103.0541 49427.6 2
  105.0699 651914.4 28
  106.0651 56271 2
  107.0856 29453.7 1
  115.0541 425876.3 18
  116.062 150758.5 6
  117.0698 2987750.2 130
  118.065 94696.3 4
  119.0729 117477.5 5
  119.0855 203696.3 8
  120.0808 62036.3 2
  128.062 140082.2 6
  129.0697 192465.6 8
  130.0656 39503 1
  130.0777 721173.6 31
  131.0731 80708.9 3
  131.0856 47931.3 2
  132.0807 235265 10
  133.0886 166942.7 7
  133.1011 91659.9 3
  134.0963 458152.7 19
  143.0855 212167.9 9
  144.0807 37336.5 1
  145.1011 3741802.2 162
  146.0963 773186.9 33
  147.1042 2092412.6 91
  147.1162 277135.9 12
  148.1118 104498.2 4
  149.1199 32789.5 1
  158.0963 25415.5 1
  159.1041 23411.9 1
  160.1122 219159.6 9
  161.1202 30504.7 1
  162.1276 22940108 999
  172.1119 31086.9 1
  174.128 42152.2 1
  191.0854 26609.2 1
  193.0899 37277.1 1
  193.1009 37311.8 1
  194.0965 39204.7 1
  205.1008 55519.1 2
  206.0961 24030.3 1
  206.1089 50755.9 2
  207.1043 225275.2 9
  208.1119 142570.4 6
  209.1195 46736.8 2
  210.1279 26945.4 1
  219.1167 67126.8 2
  220.1123 29898.4 1
  220.1249 35508.8 1
  221.1197 623303.1 27
  222.1276 177383.3 7
  233.1317 56574.1 2
  234.1274 25199.7 1
  235.1355 80625.5 3
  236.1432 1054734.6 45
  237.1509 133758.9 5
  238.1586 74603.2 3
  250.1589 907060.2 39
  253.1697 32679.4 1
  264.1745 706298.1 30
  265.1824 691772.5 30
  266.1909 45492.5 1
  267.1855 67169.5 2
  278.1902 25377.3 1
  281.2014 60604.5 2
  292.2051 23503.3 1
  294.2214 83593.9 3
  295.2172 66721 2
  309.2326 134125.9 5
  311.248 430113.6 18
//

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