ACCESSION: MSBNK-Eawag-EQ00343307
RECORD_TITLE: N,N-Didodecyl-1-dodecanamine; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3433
CH$NAME: N,N-Didodecyl-1-dodecanamine
CH$NAME: Tridodecylamine
CH$NAME: N,N-didodecyldodecan-1-amine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C36H75N
CH$EXACT_MASS: 521.5899514
CH$SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
CH$LINK: CAS 102-87-4
CH$LINK: CHEBI 134485
CH$LINK: PUBCHEM CID:7624
CH$LINK: INCHIKEY SWZDQOUHBYYPJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7342
AC$INSTRUMENT: Exploris 240 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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554
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 17.857 min
MS$FOCUSED_ION: BASE_PEAK 522.597
MS$FOCUSED_ION: PRECURSOR_M/Z 522.5972
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 3.15.1.1
PK$SPLASH: splash10-0udi-1090000000-742fe33de3bee4ac3a3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.63
  202.0776 C16H10+ 1 202.0777 -0.62
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  57.0698 1709965.6 175
  202.0776 9747832 999
//
