ACCESSION: MSBNK-LCSB-LU119505
RECORD_TITLE: Dodecylamine; 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 1195
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4956
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4955
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dodecylamine
CH$NAME: dodecan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇N
CH$EXACT_MASS: 185.2143
CH$SMILES: CCCCCCCCCCCCN
CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3
CH$LINK: CAS 124-22-1
CH$LINK: PUBCHEM CID:13583
CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12994

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 9.462 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 186.2216
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59483433.5
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$SPLASH: splash10-03di-2900000000-b31a7c0a6efb3d1b8b9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.02
  60.0808 C3H10N+ 1 60.0808 0.14
  72.0807 C4H10N+ 1 72.0808 -0.63
  86.0964 C5H12N+ 1 86.0964 -0.13
  100.1121 C6H14N+ 1 100.1121 -0.04
  102.1277 C6H16N+ 1 102.1277 0.03
  114.1277 C7H16N+ 1 114.1277 -0.07
  142.1591 C9H20N+ 1 142.159 0.27
  144.1747 C9H22N+ 1 144.1747 -0.13
  186.2217 C12H28N+ 1 186.2216 0.13
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0651 979591.8 40
  60.0808 789366.3 32
  72.0807 1417383.1 57
  86.0964 4390177 179
  100.1121 1137125.5 46
  102.1277 2007344.5 82
  114.1277 24437238 999
  142.1591 1727549.1 70
  144.1747 2173767.8 88
  186.2217 843894.8 34
//