ACCESSION: MSBNK-LCSB-LU030806
RECORD_TITLE: Lauryldiethanolamine; 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 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 9028
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9026
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 41290235.5
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$SPLASH: splash10-05fr-9000000000-c10eacc6b585409a3ff0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.9974 C2NO+ 1 53.9974 -0.33
  55.0416 C3H5N+ 1 55.0417 -0.05
  55.0543 C4H7+ 1 55.0542 0.53
  56.0495 C3H6N+ 1 56.0495 0.17
  57.0699 C4H9+ 1 57.0699 0.34
  58.0651 C3H8N+ 1 58.0651 0.4
  60.0444 C2H6NO+ 1 60.0444 0.33
  62.06 C2H8NO+ 1 62.06 -0.53
  67.9892 C3O2+ 1 67.9893 -0.79
  68.0494 C4H6N+ 1 68.0495 -0.43
  69.0699 C5H9+ 1 69.0699 0.16
  70.0651 C4H8N+ 1 70.0651 -0.28
  71.0855 C5H11+ 1 71.0855 -0.55
  72.0807 C4H10N+ 1 72.0808 -1.17
  74.0601 C3H8NO+ 1 74.06 0.14
  84.0809 C5H10N+ 1 84.0808 1.69
  85.101 C6H13+ 1 85.1012 -1.65
  86.0601 C4H8NO+ 1 86.06 0.84
  88.0757 C4H10NO+ 1 88.0757 0.34
  102.0914 C5H12NO+ 1 102.0913 0.5
  106.0862 C4H12NO2+ 1 106.0863 -0.65
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0022 337430.2 145
  53.9974 49914 21
  55.0416 22093.8 9
  55.0543 123972.5 53
  56.0495 43109.3 18
  57.0699 1467417.5 632
  58.0651 166651.8 71
  60.0444 35810.6 15
  62.06 36615.7 15
  67.9892 23170.7 9
  68.0494 136669.4 58
  69.0699 20487.7 8
  70.0651 2318855.2 999
  71.0855 93254.5 40
  72.0807 14475.8 6
  74.0601 28510.1 12
  84.0809 10840.6 4
  85.101 8266.8 3
  86.0601 16166.4 6
  88.0757 560545.9 241
  102.0914 93253.6 40
  106.0862 47204.8 20
//