ACCESSION: MSBNK-LCSB-LU030803
RECORD_TITLE: Lauryldiethanolamine; 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 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 9075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9070
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.298 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 45921883
MS$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$SPLASH: splash10-05fr-9370000000-07245eb0f79c6ebb8c3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.41
53.9975 C2NO+ 1 53.9974 0.38
55.0543 C4H7+ 1 55.0542 1.01
56.0494 C3H6N+ 1 56.0495 -0.64
57.0699 C4H9+ 1 57.0699 0.27
58.0651 C3H8N+ 1 58.0651 0.21
60.0444 C2H6NO+ 1 60.0444 -0.24
62.06 C2H8NO+ 1 62.06 -0.16
67.9892 C3O2+ 1 67.9893 -0.9
68.0494 C4H6N+ 1 68.0495 -1.21
69.0698 C5H9+ 1 69.0699 -0.5
70.0651 C4H8N+ 1 70.0651 -0.39
71.0855 C5H11+ 1 71.0855 -0.34
72.0807 C4H10N+ 1 72.0808 -1.49
74.0602 C3H8NO+ 1 74.06 2.72
83.0855 C6H11+ 1 83.0855 -0.67
84.0807 C5H10N+ 1 84.0808 -0.48
85.1012 C6H13+ 1 85.1012 0.23
86.06 C4H8NO+ 1 86.06 -0.49
88.0757 C4H10NO+ 1 88.0757 0.17
102.0914 C5H12NO+ 1 102.0913 0.2
104.0706 C4H10NO2+ 1 104.0706 -0.45
106.0863 C4H12NO2+ 1 106.0863 0.14
212.2374 C14H30N+ 1 212.2373 0.42
230.2479 C14H32NO+ 1 230.2478 0.1
256.2635 C16H34NO+ 1 256.2635 -0.03
274.274 C16H36NO2+ 1 274.2741 -0.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0023 53682.7 6
53.9975 10434.6 1
55.0543 39393.1 4
56.0494 14844.7 1
57.0699 2039938 245
58.0651 107575.4 12
60.0444 18057.7 2
62.06 155459.7 18
67.9892 14455.2 1
68.0494 30598.3 3
69.0698 41564.8 4
70.0651 2659024.8 319
71.0855 1108518.2 133
72.0807 18605.4 2
74.0602 22626.6 2
83.0855 12355.9 1
84.0807 9902.2 1
85.1012 429654.5 51
86.06 58411.2 7
88.0757 5390345.5 647
102.0914 1551405.9 186
104.0706 24141.6 2
106.0863 3194733.2 383
212.2374 146836.1 17
230.2479 332487.6 39
256.2635 2072969.2 249
274.274 8313105.5 999
//
