ACCESSION: MSBNK-LCSB-LU113203
RECORD_TITLE: Tribenzylamine; LC-ESI-QFT; MS2; CE: 45; 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 8082
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8080
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 59793478.03125
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$SPLASH: splash10-0006-9100000000-50623bde4e5b954aee31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.14
  91.0542 C7H7+ 1 91.0542 -0.74
  103.0544 C8H7+ 1 103.0542 1.37
  106.065 C7H8N+ 1 106.0651 -1.41
  120.0807 C8H10N+ 1 120.0808 -0.51
  141.0698 C11H9+ 1 141.0699 -0.75
  153.0697 C12H9+ 1 153.0699 -1.05
  165.0698 C13H9+ 1 165.0699 -0.29
  166.0776 C13H10+ 1 166.0777 -0.36
  179.0855 C14H11+ 1 179.0855 -0.21
  181.1011 C14H13+ 1 181.1012 -0.51
  196.112 C14H14N+ 1 196.1121 -0.21
  288.1747 C21H22N+ 1 288.1747 -0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 376664.6 8
  91.0542 44203680 999
  103.0544 50326.5 1
  106.065 90828 2
  120.0807 492826 11
  141.0698 62111.9 1
  153.0697 154595.9 3
  165.0698 282738.5 6
  166.0776 1269979.5 28
  179.0855 283397 6
  181.1011 4155927.2 93
  196.112 1191627.1 26
  288.1747 114203.1 2
//