ACCESSION: MSBNK-LCSB-LU100203
RECORD_TITLE: 2,2`-(Tetradecylimino)diethanol; 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 1002
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9378
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9377
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2,2'-(Tetradecylimino)diethanol
CH$NAME: Tetradecyldiethanolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H39NO2
CH$EXACT_MASS: 301.2981
CH$SMILES: CCCCCCCCCCCCCCN(CCO)CCO
CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
CH$LINK: CAS
18924-66-8
CH$LINK: PUBCHEM
CID:12942137
CH$LINK: INCHIKEY
CPHJEACXPATRSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11317941
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.110 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36798240.89063
MS$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$SPLASH: splash10-0zg0-9326000000-587257061c66d509c57a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.18
53.9975 C2NO+ 1 53.9974 0.33
55.0542 C4H7+ 1 55.0542 0.23
56.0494 C3H6N+ 1 56.0495 -1.11
57.0699 C4H9+ 1 57.0699 0.25
58.0651 C3H8N+ 1 58.0651 -0.19
60.0443 C2H6NO+ 1 60.0444 -0.83
62.06 C2H8NO+ 1 62.06 -0.76
68.0494 C4H6N+ 1 68.0495 -1.28
69.0698 C5H9+ 1 69.0699 -1.18
70.065 C4H8N+ 1 70.0651 -1.11
71.0854 C5H11+ 1 71.0855 -1.33
72.0807 C4H10N+ 1 72.0808 -1.67
74.06 C3H8NO+ 1 74.06 -0.94
83.0855 C6H11+ 1 83.0855 -0.66
85.1011 C6H13+ 1 85.1012 -0.35
86.06 C4H8NO+ 1 86.06 -0.07
88.0757 C4H10NO+ 1 88.0757 -0.34
102.0913 C5H12NO+ 1 102.0913 -0.31
104.0706 C4H10NO2+ 1 104.0706 -0.52
106.0862 C4H12NO2+ 1 106.0863 -0.36
240.2684 C16H34N+ 1 240.2686 -0.57
256.2638 C16H34NO+ 1 256.2635 1.05
258.2791 C16H36NO+ 1 258.2791 -0.09
284.2947 C18H38NO+ 1 284.2948 -0.15
302.3053 C18H40NO2+ 1 302.3054 -0.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 74738 7
53.9975 11987.7 1
55.0542 42798.6 4
56.0494 11714.4 1
57.0699 2160328.2 224
58.0651 128131.6 13
60.0443 25929.3 2
62.06 174650.2 18
68.0494 38234.1 3
69.0698 39296.2 4
70.065 3056900.8 317
71.0854 1235757.1 128
72.0807 27513.6 2
74.06 13206.2 1
83.0855 17936.6 1
85.1011 546544.1 56
86.06 68343.9 7
88.0757 6058234.5 629
102.0913 1715404.9 178
104.0706 27482.4 2
106.0862 3681860.5 382
240.2684 132225.7 13
256.2638 12650 1
258.2791 387020.6 40
284.2947 2615581 271
302.3053 9620948 999
//
