ACCESSION: MSBNK-LCSB-LU071403
RECORD_TITLE: N-[3-(Dimethylamino)propyl]dodecanamide; 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 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 9152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9150
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 63448944.125
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: splash10-0006-3190000000-9a0ead1ab06a1568277f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.38
57.0699 C4H9+ 1 57.0699 -0.19
58.0651 C3H8N+ 1 58.0651 -0.44
67.0542 C5H7+ 1 67.0542 -0.7
69.0698 C5H9+ 1 69.0699 -1.43
71.0855 C5H11+ 1 71.0855 -0.8
81.0698 C6H9+ 1 81.0699 -0.36
83.0855 C6H11+ 1 83.0855 -0.62
85.1011 C6H13+ 1 85.1012 -0.44
86.0964 C5H12N+ 1 86.0964 -0.55
95.0855 C7H11+ 1 95.0855 -0.31
97.1012 C7H13+ 1 97.1012 -0.02
99.1168 C7H15+ 1 99.1168 -0.42
103.1229 C5H15N2+ 1 103.123 -0.45
109.1012 C8H13+ 1 109.1012 -0.07
123.1167 C9H15+ 1 123.1168 -0.8
165.1638 C12H21+ 1 165.1638 -0.14
183.1743 C12H23O+ 1 183.1743 -0.05
239.2355 C16H31O+ 1 239.2369 -5.9
240.2321 C15H30NO+ 1 240.2322 -0.57
285.29 C17H37N2O+ 1 285.29 -0.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0542 84127.7 2
57.0699 1878840.2 57
58.0651 1327001.2 40
67.0542 271108.8 8
69.0698 120971.3 3
71.0855 1405274.6 43
81.0698 483458.2 14
83.0855 653851.1 20
85.1011 1144826.8 35
86.0964 1533967.8 47
95.0855 1703295.1 52
97.1012 257104.5 7
99.1168 118406.6 3
103.1229 218132.1 6
109.1012 1305834.8 40
123.1167 335420.2 10
165.1638 254216.1 7
183.1743 2852629 87
239.2355 36887.1 1
240.2321 32514082 999
285.29 336717.8 10
//
