ACCESSION: MSBNK-LCSB-LU100204
RECORD_TITLE: 2,2`-(Tetradecylimino)diethanol; 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 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 9357
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9355
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 26329547.75
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$SPLASH: splash10-05g0-9100000000-ba562078e3732581bd63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.9
  53.9975 C2NO+ 1 53.9974 0.26
  54.0101 C3H2O+ 1 54.01 1.34
  55.0417 C3H5N+ 1 55.0417 1.25
  55.0542 C4H7+ 1 55.0542 0.16
  56.0495 C3H6N+ 1 56.0495 0.46
  57.0699 C4H9+ 1 57.0699 0.05
  58.0651 C3H8N+ 1 58.0651 -0.32
  60.0444 C2H6NO+ 1 60.0444 0.25
  62.06 C2H8NO+ 1 62.06 -0.27
  67.9893 C3O2+ 1 67.9893 0.04
  68.0494 C4H6N+ 1 68.0495 -1.06
  68.9971 C3HO2+ 1 68.9971 -0.5
  69.0698 C5H9+ 1 69.0699 -0.96
  70.065 C4H8N+ 1 70.0651 -1.22
  71.0854 C5H11+ 1 71.0855 -1.33
  72.0807 C4H10N+ 1 72.0808 -1.25
  74.0599 C3H8NO+ 1 74.06 -1.77
  83.0855 C6H11+ 1 83.0855 -0.11
  84.0808 C5H10N+ 1 84.0808 -0.28
  85.1011 C6H13+ 1 85.1012 -0.35
  86.06 C4H8NO+ 1 86.06 -0.42
  88.0757 C4H10NO+ 1 88.0757 -0.34
  91.054 C7H7+ 1 91.0542 -2.06
  102.0913 C5H12NO+ 1 102.0913 -0.39
  104.0707 C4H10NO2+ 1 104.0706 0.44
  106.0862 C4H12NO2+ 1 106.0863 -0.36
  240.2686 C16H34N+ 1 240.2686 0.13
  256.2628 C16H34NO+ 1 256.2635 -2.64
  258.2791 C16H36NO+ 1 258.2791 -0.21
  284.2946 C18H38NO+ 1 284.2948 -0.69
  302.3052 C18H40NO2+ 1 302.3054 -0.38
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0022 234130.7 51
  53.9975 35244.6 7
  54.0101 5511.6 1
  55.0417 9356.1 2
  55.0542 99687.8 22
  56.0495 26642.3 5
  57.0699 2856286.5 633
  58.0651 229912.5 50
  60.0444 47265.1 10
  62.06 151688.3 33
  67.9893 12835.4 2
  68.0494 79041.7 17
  68.9971 8185.3 1
  69.0698 55361.3 12
  70.065 4503611 999
  71.0854 918663.2 203
  72.0807 30314.9 6
  74.0599 37823.6 8
  83.0855 13904.1 3
  84.0808 14836.1 3
  85.1011 270745 60
  86.06 72785.3 16
  88.0757 4071596.8 903
  91.054 6924.3 1
  102.0913 1002578.3 222
  104.0707 14809.2 3
  106.0862 1224259.5 271
  240.2686 45352.4 10
  256.2628 7373.1 1
  258.2791 61613.9 13
  284.2946 203421.1 45
  302.3052 284272.5 63
//