ACCESSION: MSBNK-LCSB-LU071404
RECORD_TITLE: N-[3-(Dimethylamino)propyl]dodecanamide; 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 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 9116
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9114
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 68715871.29687
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-9110000000-55659d156338196173b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.66
55.0542 C4H7+ 1 55.0542 0.17
57.0699 C4H9+ 1 57.0699 0.07
58.0651 C3H8N+ 1 58.0651 -0.05
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 -0.11
71.0855 C5H11+ 1 71.0855 -0.47
72.0806 C4H10N+ 1 72.0808 -2.05
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 -0.08
83.0855 C6H11+ 1 83.0855 -0.16
84.0807 C5H10N+ 1 84.0808 -0.9
85.1012 C6H13+ 1 85.1012 0.09
86.0964 C5H12N+ 1 86.0964 -0.2
93.0698 C7H9+ 1 93.0699 -0.6
95.0855 C7H11+ 1 95.0855 0.09
97.1012 C7H13+ 1 97.1012 0.37
99.0804 C6H11O+ 1 99.0804 0.05
99.1168 C7H15+ 1 99.1168 -0.27
101.096 C6H13O+ 1 101.0961 -0.72
103.123 C5H15N2+ 1 103.123 -0.15
109.1012 C8H13+ 1 109.1012 0.14
111.117 C8H15+ 1 111.1168 1.44
113.1326 C8H17+ 1 113.1325 0.74
123.1168 C9H15+ 1 123.1168 -0.37
165.1638 C12H21+ 1 165.1638 0.41
183.1744 C12H23O+ 1 183.1743 0.28
240.2322 C15H30NO+ 1 240.2322 -0.06
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0022 169081.5 18
55.0542 533319.3 59
57.0699 8975680 999
58.0651 3320583 369
67.0542 1120582 124
69.0699 367132.3 40
71.0855 4862099 541
72.0806 19759.2 2
79.0542 26036 2
81.0699 1463825.2 162
83.0855 1326098 147
84.0807 36850.2 4
85.1012 3336557.8 371
86.0964 1909185.5 212
93.0698 23887.8 2
95.0855 3887675 432
97.1012 584431.3 65
99.0804 45861.9 5
99.1168 139848.1 15
101.096 16912.8 1
103.123 95690.4 10
109.1012 2291048.8 254
111.117 16050.4 1
113.1326 38952.1 4
123.1168 506155.3 56
165.1638 215575.7 23
183.1744 1383969.9 154
240.2322 6061353.5 674
//
