ACCESSION: MSBNK-LCSB-LU113206
RECORD_TITLE: Tribenzylamine; 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 1132
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8039
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8037
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tribenzylamine
CH$NAME: N,N-dibenzyl-1-phenylmethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁N
CH$EXACT_MASS: 287.1674
CH$SMILES: C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
CH$LINK: CAS 620-40-6
CH$LINK: PUBCHEM CID:24321
CH$LINK: INCHIKEY MXHTZQSKTCCMFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22739

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 15.466 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 288.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54922035.875
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$SPLASH: splash10-0006-9000000000-b676aa0952c052429b87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.42
  65.0385 C5H5+ 1 65.0386 -0.44
  91.0542 C7H7+ 1 91.0542 -0.41
  103.0544 C8H7+ 1 103.0542 1.74
  115.0542 C9H7+ 1 115.0542 -0.54
  141.0699 C11H9+ 1 141.0699 -0.11
  152.062 C12H8+ 1 152.0621 -0.58
  153.0698 C12H9+ 1 153.0699 -0.55
  165.0699 C13H9+ 1 165.0699 0.17
  166.0777 C13H10+ 1 166.0777 0.19
  178.0776 C14H10+ 1 178.0777 -0.32
  179.0854 C14H11+ 1 179.0855 -0.98
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0229 149860.2 3
  65.0385 5391077 131
  91.0542 40995388 999
  103.0544 78207 1
  115.0542 112021.5 2
  141.0699 257082.9 6
  152.062 81148.8 1
  153.0698 76147.2 1
  165.0699 1532936 37
  166.0777 602843.8 14
  178.0776 167893 4
  179.0854 96578.6 2
//