ACCESSION: MSBNK-LCSB-LU031505
RECORD_TITLE: 4,4`-Methylenebis(2,6-diethylaniline); LC-ESI-QFT; MS2; CE: 75; 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 8875
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8873
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 36215874.3125
MS$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$SPLASH: splash10-03dj-0910000000-f3e44099dad28c591265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.04
65.0386 C5H5+ 1 65.0386 -0.3
67.0541 C5H7+ 1 67.0542 -1.33
77.0384 C6H5+ 1 77.0386 -1.87
78.0464 C6H6+ 1 78.0464 -0.32
79.0542 C6H7+ 1 79.0542 -0.28
80.0495 C5H6N+ 1 80.0495 0.12
91.0542 C7H7+ 1 91.0542 0
93.0699 C7H9+ 1 93.0699 -0.04
94.0651 C6H8N+ 1 94.0651 -0.07
95.0729 C6H9N+ 1 95.073 -0.28
103.0542 C8H7+ 1 103.0542 -0.19
105.0699 C8H9+ 1 105.0699 0.18
106.0651 C7H8N+ 1 106.0651 -0.25
107.0728 C7H9N+ 1 107.073 -1.21
107.0855 C8H11+ 1 107.0855 -0.31
108.0807 C7H10N+ 1 108.0808 -0.81
115.0542 C9H7+ 1 115.0542 0.11
116.0621 C9H8+ 1 116.0621 0.01
117.0699 C9H9+ 1 117.0699 -0.15
118.065 C8H8N+ 1 118.0651 -0.8
119.073 C8H9N+ 1 119.073 0.14
119.0855 C9H11+ 1 119.0855 -0.21
120.0807 C8H10N+ 1 120.0808 -0.59
121.0887 C8H11N+ 1 121.0886 0.45
128.062 C10H8+ 1 128.0621 -0.07
129.0699 C10H9+ 1 129.0699 -0.16
130.0654 C9H8N+ 1 130.0651 2.35
130.0777 C10H10+ 1 130.0777 -0.02
131.073 C9H9N+ 1 131.073 0.49
131.0855 C10H11+ 1 131.0855 -0.11
132.0808 C9H10N+ 1 132.0808 -0.07
133.0886 C9H11N+ 1 133.0886 -0.04
133.1008 C10H13+ 1 133.1012 -2.82
134.0964 C9H12N+ 1 134.0964 -0.13
141.0695 C11H9+ 1 141.0699 -2.51
142.0777 C11H10+ 1 142.0777 0.21
143.0729 C10H9N+ 1 143.073 -0.39
143.0855 C11H11+ 1 143.0855 0.12
144.0808 C10H10N+ 1 144.0808 0.27
145.0888 C10H11N+ 1 145.0886 1.23
145.1012 C11H13+ 1 145.1012 0.37
146.0964 C10H12N+ 1 146.0964 0.09
147.1042 C10H13N+ 1 147.1043 -0.31
148.1119 C10H14N+ 1 148.1121 -1.11
155.0605 C10H7N2+ 1 155.0604 0.94
157.0885 C11H11N+ 1 157.0886 -0.41
158.0963 C11H12N+ 1 158.0964 -0.68
159.1041 C11H13N+ 1 159.1043 -0.95
160.1122 C11H14N+ 1 160.1121 0.51
161.1203 C11H15N+ 1 161.1199 2.42
162.1277 C11H16N+ 1 162.1277 -0.4
165.0701 C13H9+ 1 165.0699 1.11
172.112 C12H14N+ 1 172.1121 -0.31
174.1275 C12H16N+ 1 174.1277 -1.23
178.078 C14H10+ 1 178.0777 1.41
179.0855 C14H11+ 1 179.0855 -0.29
180.0808 C13H10N+ 1 180.0808 -0.08
181.0884 C13H11N+ 1 181.0886 -1.07
190.0777 C15H10+ 1 190.0777 0.18
191.0853 C15H11+ 1 191.0855 -1.08
192.0931 C15H12+ 1 192.0934 -1.13
193.0888 C14H11N+ 1 193.0886 0.97
193.101 C15H13+ 1 193.1012 -0.86
194.0966 C14H12N+ 1 194.0964 0.91
195.1041 C14H13N+ 1 195.1043 -1.02
203.0855 C16H11+ 1 203.0855 -0.05
204.0936 C16H12+ 1 204.0934 1.17
205.1009 C16H13+ 1 205.1012 -1.27
206.0964 C15H12N+ 1 206.0964 -0.04
206.1085 C16H14+ 1 206.109 -2.42
207.1043 C15H13N+ 1 207.1043 0.21
208.1119 C15H14N+ 1 208.1121 -0.72
209.1198 C15H15N+ 1 209.1199 -0.25
210.1278 C15H16N+ 1 210.1277 0.58
218.1092 C17H14+ 1 218.109 0.73
219.1165 C17H15+ 1 219.1168 -1.27
220.1122 C16H14N+ 1 220.1121 0.78
220.1245 C17H16+ 1 220.1247 -0.89
221.1199 C16H15N+ 1 221.1199 -0.09
222.1151 C15H14N2+ 1 222.1151 -0.26
222.1274 C16H16N+ 1 222.1277 -1.38
223.1228 C15H15N2+ 1 223.123 -0.65
223.1355 C16H17N+ 1 223.1356 -0.05
233.1325 C18H17+ 1 233.1325 -0.03
234.1278 C17H16N+ 1 234.1277 0.53
235.1356 C17H17N+ 1 235.1356 0.29
236.1433 C17H18N+ 1 236.1434 -0.33
237.1384 C16H17N2+ 1 237.1386 -0.81
237.1512 C17H19N+ 1 237.1512 0.01
238.159 C17H20N+ 1 238.159 -0.03
248.1434 C18H18N+ 1 248.1434 -0.06
249.1512 C18H19N+ 1 249.1512 -0.04
250.1591 C18H20N+ 1 250.159 0.1
251.1539 C17H19N2+ 1 251.1543 -1.38
253.17 C17H21N2+ 1 253.1699 0.36
264.1746 C19H22N+ 1 264.1747 -0.39
265.1692 C18H21N2+ 1 265.1699 -2.6
265.1826 C19H23N+ 1 265.1825 0.38
266.1743 C18H22N2+ 1 266.1778 -12.83
267.1846 C18H23N2+ 1 267.1856 -3.68
278.1896 C20H24N+ 1 278.1903 -2.43
281.2009 C19H25N2+ 1 281.2012 -1.21
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0386 25713.2 1
65.0386 25993 1
67.0541 55979.1 4
77.0384 14199.3 1
78.0464 18918.7 1
79.0542 91096.2 6
80.0495 47114 3
91.0542 800261.3 57
93.0699 56681.7 4
94.0651 202924 14
95.0729 21221.4 1
103.0542 122261.5 8
105.0699 1036496.8 74
106.0651 117006.1 8
107.0728 20800.5 1
107.0855 31366 2
108.0807 15859.8 1
115.0542 1360044 97
116.0621 372753.4 26
117.0699 2361164.8 169
118.065 131839.6 9
119.073 494780.1 35
119.0855 177885.2 12
120.0807 83780 6
121.0887 19473.4 1
128.062 326012.7 23
129.0699 520527.4 37
130.0654 122987.7 8
130.0777 811602.9 58
131.073 125532.8 8
131.0855 39193.8 2
132.0808 719594.2 51
133.0886 285368.6 20
133.1008 39284.5 2
134.0964 432674 31
141.0695 30394.5 2
142.0777 16056.4 1
143.0729 28797 2
143.0855 142599.5 10
144.0808 76190.4 5
145.0888 71956.5 5
145.1012 1280882.4 91
146.0964 3423728 245
147.1042 5213266 373
148.1119 46352 3
155.0605 31932 2
157.0885 29089.6 2
158.0963 39946 2
159.1041 14943.5 1
160.1122 133966 9
161.1203 17703.2 1
162.1277 13941358 999
165.0701 16260.9 1
172.112 22819.9 1
174.1275 15769.9 1
178.078 39325.3 2
179.0855 29632.1 2
180.0808 63403.7 4
181.0884 33883.7 2
190.0777 15266.5 1
191.0853 67138 4
192.0931 24170.1 1
193.0888 188954.8 13
193.101 27602.2 1
194.0966 109440.2 7
195.1041 22216.8 1
203.0855 35475 2
204.0936 59452.6 4
205.1009 122328.8 8
206.0964 353073.8 25
206.1085 23660.7 1
207.1043 551842.3 39
208.1119 230754.5 16
209.1198 46776.5 3
210.1278 23620.7 1
218.1092 26100.3 1
219.1165 87763.7 6
220.1122 166216.8 11
220.1245 23383 1
221.1199 1104189.1 79
222.1151 24131.2 1
222.1274 183136.7 13
223.1228 15916.1 1
223.1355 20131.2 1
233.1325 45263 3
234.1278 79804.8 5
235.1356 230366.5 16
236.1433 711159.2 50
237.1384 33602.7 2
237.1512 55089.5 3
238.159 44735.5 3
248.1434 59544.2 4
249.1512 54960 3
250.1591 441293.1 31
251.1539 29589.4 2
253.17 19837.5 1
264.1746 874849.4 62
265.1692 25431.8 1
265.1826 67982.3 4
266.1743 21255.4 1
267.1846 37951.8 2
278.1896 15792.9 1
281.2009 28694.1 2
//
