ACCESSION: MSBNK-LCSB-LU100205
RECORD_TITLE: 2,2`-(Tetradecylimino)diethanol; LC-ESI-QFT; MS2; CE: 75; 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 9364
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9362
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 36459202
MS$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$SPLASH: splash10-05fr-9000000000-8677a566f572ba014acc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.26
53.9975 C2NO+ 1 53.9974 1.61
54.0101 C3H2O+ 1 54.01 1.27
55.0179 C3H3O+ 1 55.0178 1.36
55.0417 C3H5N+ 1 55.0417 1.67
55.0543 C4H7+ 1 55.0542 0.72
56.0495 C3H6N+ 1 56.0495 0.93
57.0699 C4H9+ 1 57.0699 0.71
58.0651 C3H8N+ 1 58.0651 0.4
60.0444 C2H6NO+ 1 60.0444 0.69
62.0601 C2H8NO+ 1 62.06 0.35
67.9892 C3O2+ 1 67.9893 -0.52
68.0494 C4H6N+ 1 68.0495 -0.39
68.9971 C3HO2+ 1 68.9971 0.05
69.0698 C5H9+ 1 69.0699 -0.41
70.0651 C4H8N+ 1 70.0651 -0.57
71.0855 C5H11+ 1 71.0855 -0.47
72.0807 C4H10N+ 1 72.0808 -0.61
74.0601 C3H8NO+ 1 74.06 0.5
84.0809 C5H10N+ 1 84.0808 1.17
85.1011 C6H13+ 1 85.1012 -0.62
86.0601 C4H8NO+ 1 86.06 0.2
88.0757 C4H10NO+ 1 88.0757 0.44
102.0914 C5H12NO+ 1 102.0913 0.51
104.0706 C4H10NO2+ 1 104.0706 0.07
106.0863 C4H12NO2+ 1 106.0863 0.43
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0023 379093.2 86
53.9975 51955 11
54.0101 13445.3 3
55.0179 12575.9 2
55.0417 14389.4 3
55.0543 144067.6 32
56.0495 42490.5 9
57.0699 2700378 614
58.0651 252594.9 57
60.0444 61081.9 13
62.0601 88533.1 20
67.9892 23529.2 5
68.0494 160003.3 36
68.9971 16201.8 3
69.0698 52594.2 11
70.0651 4393450.5 999
71.0855 385538 87
72.0807 23264.2 5
74.0601 46731.8 10
84.0809 11805.2 2
85.1011 57334 13
86.0601 41738.3 9
88.0757 1927314.5 438
102.0914 385068.3 87
104.0706 5902.9 1
106.0863 327058.9 74
//
