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Copy pathMSBNK-CASMI_2016-SM837601.txt
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MSBNK-CASMI_2016-SM837601.txt
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ACCESSION: MSBNK-CASMI_2016-SM837601
RECORD_TITLE: Tribenzylamine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8376
CH$NAME: Tribenzylamine
CH$NAME: N,N-dibenzyl-1-phenylmethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H21N
CH$EXACT_MASS: 287.16740
CH$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$LINK: CHEMSPIDER 22739
CH$LINK: COMPTOX DTXSID5047031
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.986 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.1742
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000f-9250000000-8c6f7dd3c04d36a1b4db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.63
91.0542 C7H7+ 1 91.0542 -0.76
106.065 C7H8N+ 1 106.0651 -1.29
115.0541 C9H7+ 1 115.0542 -0.99
120.0807 C8H10N+ 1 120.0808 -0.58
141.0695 C11H9+ 1 141.0699 -2.32
153.0699 C12H9+ 1 153.0699 0.33
165.0699 C13H9+ 1 165.0699 -0.09
166.0776 C13H10+ 1 166.0777 -0.53
179.0853 C14H11+ 1 179.0855 -1.34
181.101 C14H13+ 1 181.1012 -0.86
196.112 C14H14N+ 1 196.1121 -0.43
288.1746 C21H22N+ 1 288.1747 -0.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
65.0386 3857032.8 12
91.0542 311825088 999
106.065 842607.7 2
115.0541 316603.5 1
120.0807 9195466 29
141.0695 771072.3 2
153.0699 1005894.6 3
165.0699 3273717.5 10
166.0776 9511560 30
179.0853 2211911.5 7
181.101 38499572 123
196.112 22460484 71
288.1746 177711088 569
//