ACCESSION: MSBNK-LCSB-LU100206
RECORD_TITLE: 2,2`-(Tetradecylimino)diethanol; 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 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 9366
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9363
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.110 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 37668037.65625
MS$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$SPLASH: splash10-05fr-9000000000-ba00520a4466fcb72666
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.4
53.9975 C2NO+ 1 53.9974 1.25
54.01 C3H2O+ 1 54.01 -0.99
55.018 C3H3O+ 1 55.0178 2.33
55.0418 C3H5N+ 1 55.0417 2.02
55.0543 C4H7+ 1 55.0542 1.2
56.0495 C3H6N+ 1 56.0495 0.93
57.0699 C4H9+ 1 57.0699 0.91
58.0652 C3H8N+ 1 58.0651 0.8
60.0444 C2H6NO+ 1 60.0444 0.25
62.06 C2H8NO+ 1 62.06 -0.57
67.9892 C3O2+ 1 67.9893 -0.74
68.0495 C4H6N+ 1 68.0495 -0.16
68.9971 C3HO2+ 1 68.9971 0.05
69.0699 C5H9+ 1 69.0699 0.25
70.0651 C4H8N+ 1 70.0651 -0.35
71.0855 C5H11+ 1 71.0855 -0.68
72.0808 C4H10N+ 1 72.0808 0.02
74.06 C3H8NO+ 1 74.06 -0.84
84.0808 C5H10N+ 1 84.0808 -0.01
86.0601 C4H8NO+ 1 86.06 1
88.0757 C4H10NO+ 1 88.0757 0.61
91.0544 C7H7+ 1 91.0542 1.37
102.0914 C5H12NO+ 1 102.0913 0.43
106.0863 C4H12NO2+ 1 106.0863 0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0023 399949 147
53.9975 71978.8 26
54.01 7236.1 2
55.018 9548.1 3
55.0418 30253.1 11
55.0543 134831.4 49
56.0495 55705.9 20
57.0699 1630550.1 600
58.0652 198807.2 73
60.0444 32073.7 11
62.06 32198.4 11
67.9892 25566.3 9
68.0495 149774.1 55
68.9971 12813.9 4
69.0699 29729.7 10
70.0651 2713685.2 999
71.0855 93619.7 34
72.0808 16322.1 6
74.06 37067.8 13
84.0808 10360.9 3
86.0601 20525.9 7
88.0757 637560.1 234
91.0544 7615.7 2
102.0914 113012.6 41
106.0863 66555.6 24
//
