ACCESSION: MSBNK-LCSB-LU071405
RECORD_TITLE: N-[3-(Dimethylamino)propyl]dodecanamide; 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 714
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9101
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9099
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: N-[3-(Dimethylamino)propyl]dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H36N2O
CH$EXACT_MASS: 284.2828
CH$SMILES: CCCCCCCCCCCC(=O)NCCCN(C)C
CH$IUPAC: InChI=1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20)
CH$LINK: CAS
3179-80-4
CH$LINK: PUBCHEM
CID:51392
CH$LINK: INCHIKEY
TWMFGCHRALXDAR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
46546
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 17.468 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 285.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66996325.90625
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: splash10-0a4i-9000000000-9c482d240cb0a0f8b657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 1.23
53.9975 C2NO+ 1 53.9974 0.5
55.0543 C4H7+ 1 55.0542 0.58
56.0495 C3H6N+ 1 56.0495 1.25
57.0699 C4H9+ 1 57.0699 0.34
58.0651 C3H8N+ 1 58.0651 0.28
65.0386 C5H5+ 1 65.0386 0.8
67.0542 C5H7+ 1 67.0542 -0.02
69.0698 C5H9+ 1 69.0699 -0.44
71.0855 C5H11+ 1 71.0855 -0.15
72.0808 C4H10N+ 1 72.0808 -0.14
79.0541 C6H7+ 1 79.0542 -1.94
81.0699 C6H9+ 1 81.0699 0.3
83.0855 C6H11+ 1 83.0855 0.11
84.081 C5H10N+ 1 84.0808 2.27
85.1012 C6H13+ 1 85.1012 0.45
86.0964 C5H12N+ 1 86.0964 0.24
93.0698 C7H9+ 1 93.0699 -0.84
95.0856 C7H11+ 1 95.0855 0.33
97.1012 C7H13+ 1 97.1012 0.53
99.0805 C6H11O+ 1 99.0804 0.97
99.1169 C7H15+ 1 99.1168 1.04
103.1232 C5H15N2+ 1 103.123 1.77
109.1012 C8H13+ 1 109.1012 0.56
123.1168 C9H15+ 1 123.1168 -0.49
165.1642 C12H21+ 1 165.1638 2.54
183.1743 C12H23O+ 1 183.1743 -0.14
240.2324 C15H30NO+ 1 240.2322 0.83
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0022 350800.3 37
53.0386 29784.2 3
53.9975 52954.9 5
55.0543 915832.1 97
56.0495 14454.2 1
57.0699 9339709 999
58.0651 3203708.8 342
65.0386 27387.8 2
67.0542 1400475 149
69.0698 318923.7 34
71.0855 3491768.8 373
72.0808 27128.3 2
79.0541 80220 8
81.0699 1175085 125
83.0855 538147.8 57
84.081 30618.2 3
85.1012 1362815.9 145
86.0964 1350459.2 144
93.0698 59917.2 6
95.0856 2071752.8 221
97.1012 186743 19
99.0805 22322.9 2
99.1169 21651.2 2
103.1232 27569.5 2
109.1012 800803.2 85
123.1168 171001.4 18
165.1642 19950.9 2
183.1743 100603.7 10
240.2324 253987.6 27
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