ACCESSION: MSBNK-Athens_Univ-AU510309
RECORD_TITLE: Tripropilamine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5103

CH$NAME: Tripropilamine
CH$NAME: TRIPROPYLAMINE
CH$NAME: N,N-dipropylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₁N
CH$EXACT_MASS: 143.1673997
CH$SMILES: CCCN(CCC)CCC
CH$IUPAC: InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3
CH$LINK: CAS 102-69-2
CH$LINK: CHEBI 38880
CH$LINK: PUBCHEM CID:7616
CH$LINK: INCHIKEY YFTHZRPMJXBUME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7334
CH$LINK: COMPTOX DTXSID9021849

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.778 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 144.1744
MS$FOCUSED_ION: PRECURSOR_M/Z 144.1747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0006-0900000000-e4a9a937c75a992cdbc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.1723 C9H22N+ 1 144.1747 -16.53
  145.1753 C8[13]CH22N+ 1 145.1786 -22.7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  144.1723 41436 999
  145.1753 4712 113
//