ACCESSION: MSBNK-LCSB-LU071406
RECORD_TITLE: N-[3-(Dimethylamino)propyl]dodecanamide; LC-ESI-QFT; MS2; CE: 90; 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 9058
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9057
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 69205187.46875
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: splash10-0a4i-9000000000-3c102e4a499182f04362
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
53.0387 C4H5+ 1 53.0386 1.51
53.9975 C2NO+ 1 53.9974 0.5
55.0543 C4H7+ 1 55.0542 0.58
56.0495 C3H6N+ 1 56.0495 1.05
57.0699 C4H9+ 1 57.0699 0.47
58.0651 C3H8N+ 1 58.0651 0.28
65.0385 C5H5+ 1 65.0386 -1.78
67.0542 C5H7+ 1 67.0542 -0.02
69.0698 C5H9+ 1 69.0699 -0.44
71.0855 C5H11+ 1 71.0855 -0.05
72.0808 C4H10N+ 1 72.0808 0.18
79.0542 C6H7+ 1 79.0542 0.08
81.0699 C6H9+ 1 81.0699 0.49
83.0855 C6H11+ 1 83.0855 0.21
84.0809 C5H10N+ 1 84.0808 1.46
85.1012 C6H13+ 1 85.1012 0.54
86.0964 C5H12N+ 1 86.0964 0.15
93.07 C7H9+ 1 93.0699 1.62
95.0856 C7H11+ 1 95.0855 0.33
97.1012 C7H13+ 1 97.1012 0.69
99.0682 C5H9NO+ 1 99.0679 3.62
109.1012 C8H13+ 1 109.1012 0.63
112.0759 C6H10NO+ 1 112.0757 1.97
123.117 C9H15+ 1 123.1168 1.68
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0022 488691.8 65
53.0387 35334.6 4
53.9975 88499 11
55.0543 913378.2 122
56.0495 29206.3 3
57.0699 7474251 999
58.0651 3312077 442
65.0385 44405.7 5
67.0542 1349104.5 180
69.0698 215348.3 28
71.0855 1468741.2 196
72.0808 31912.1 4
79.0542 132647.1 17
81.0699 788437.4 105
83.0855 132312.4 17
84.0809 32904.8 4
85.1012 292693.7 39
86.0964 986494.1 131
93.07 108168 14
95.0856 1015253.5 135
97.1012 40494.5 5
99.0682 11548.1 1
109.1012 211687 28
112.0759 13808 1
123.117 15414.3 2
//
