ACCESSION: MSBNK-Eawag-EQ01163309
RECORD_TITLE: Alverine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11633

CH$NAME: Alverine
CH$NAME: N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₇N
CH$EXACT_MASS: 281.214349864
CH$SMILES: CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
CH$IUPAC: InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
CH$LINK: CHEBI 518413
CH$LINK: PUBCHEM CID:3678
CH$LINK: INCHIKEY ZPFXAOWNKLFJDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3550

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-309
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.913 min

MS$FOCUSED_ION: BASE_PEAK 282.2213
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2216
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 3.11.2

PK$SPLASH: splash10-014l-9000000000-75e74edf2afce7084d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.16
  63.0229 C5H3+ 1 63.0229 -0.43
  65.0385 C5H5+ 1 65.0386 -0.56
  77.0385 C6H5+ 1 77.0386 -1.09
  91.0542 C7H7+ 1 91.0542 -0.09
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  51.0228 9710201 44
  63.0229 15885423 72
  65.0385 217933344 999
  77.0385 2106731.2 9
  91.0542 130405600 597
//