MassBank Record: MSBNK-LCSB-LU113201
ACCESSION: MSBNK-LCSB-LU113201
RECORD_TITLE: Tribenzylamine; LC-ESI-QFT; MS2; CE: 15; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8147
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8146
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 15
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$CHROMATOGRAPHY: RETENTION_TIME 15.474 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 53233108.3125
MS$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$SPLASH: splash10-000i-0190000000-5e884b976bb54dbca48b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -0.95
106.065 C7H8N+ 1 106.0651 -1.46
120.0808 C8H10N+ 1 120.0808 -0.06
181.1011 C14H13+ 1 181.1012 -0.31
196.1121 C14H14N+ 1 196.1121 0.02
271.1483 C21H19+ 1 271.1481 0.57
288.1746 C21H22N+ 1 288.1747 -0.22
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
91.0541 2917278.5 87
106.065 57970.9 1
120.0808 908332.9 27
181.1011 2062928.4 62
196.1121 1605835.5 48
271.1483 51988.4 1
288.1746 33160534 999
//