ACCESSION: MSBNK-LCSB-LU030804
RECORD_TITLE: Lauryldiethanolamine; 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 308
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 9061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9060
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Lauryldiethanolamine
CH$NAME: 2-[dodecyl(2-hydroxyethyl)amino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H35NO2
CH$EXACT_MASS: 273.2668
CH$SMILES: CCCCCCCCCCCCN(CCO)CCO
CH$IUPAC: InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
CH$LINK: CAS
1541-67-9
CH$LINK: PUBCHEM
CID:352309
CH$LINK: INCHIKEY
NKFNBVMJTSYZDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
312822
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.298 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40345777
MS$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$SPLASH: splash10-05g0-9100000000-7b22eec46ecebb691754
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.9975 C2NO+ 1 53.9974 0.73
55.0417 C3H5N+ 1 55.0417 1.06
55.0543 C4H7+ 1 55.0542 0.87
56.0495 C3H6N+ 1 56.0495 1.26
57.0699 C4H9+ 1 57.0699 0.27
58.0651 C3H8N+ 1 58.0651 0.01
60.0444 C2H6NO+ 1 60.0444 0.52
62.06 C2H8NO+ 1 62.06 -0.04
67.9893 C3O2+ 1 67.9893 -0.45
68.0495 C4H6N+ 1 68.0495 -0.2
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.28
71.0855 C5H11+ 1 71.0855 -0.34
72.0807 C4H10N+ 1 72.0808 -0.43
74.0601 C3H8NO+ 1 74.06 0.25
83.0854 C6H11+ 1 83.0855 -1.41
84.0808 C5H10N+ 1 84.0808 0.88
85.1012 C6H13+ 1 85.1012 0.05
86.0601 C4H8NO+ 1 86.06 0.31
88.0757 C4H10NO+ 1 88.0757 0.17
102.0914 C5H12NO+ 1 102.0913 0.35
104.0706 C4H10NO2+ 1 104.0706 -0.08
106.0863 C4H12NO2+ 1 106.0863 0.14
212.2373 C14H30N+ 1 212.2373 -0.09
230.2479 C14H32NO+ 1 230.2478 0.1
256.2635 C16H34NO+ 1 256.2635 0.09
274.2741 C16H36NO2+ 1 274.2741 -0.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0022 201951.4 45
53.9975 34032.2 7
55.0417 5339.6 1
55.0543 72770.6 16
56.0495 21995.3 4
57.0699 2901871.5 652
58.0651 226052.2 50
60.0444 47657.2 10
62.06 149949.1 33
67.9893 23233.8 5
68.0495 81548.5 18
69.0698 39237.7 8
70.0651 4440973.5 999
71.0855 971519.9 218
72.0807 25752.7 5
74.0601 32419 7
83.0854 6886.7 1
84.0808 15421.3 3
85.1012 212851.1 47
86.0601 59580.7 13
88.0757 4270513.5 960
102.0914 1028047.9 231
104.0706 12108.9 2
106.0863 1305767.1 293
212.2373 64425.6 14
230.2479 96591.3 21
256.2635 287631.8 64
274.2741 485450.4 109
//
