ACCESSION: MSBNK-Eawag-EQ363103
RECORD_TITLE: N-tert-Butylisopropylamine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3631

CH$NAME: N-tert-Butylisopropylamine
CH$NAME: 2-methyl-N-propan-2-ylpropan-2-amine
CH$NAME: N-Isopropyl-2-methyl-2-propanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇N
CH$EXACT_MASS: 115.13610
CH$SMILES: CC(C)NC(C)(C)C
CH$IUPAC: InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3
CH$LINK: CAS 7515-80-2
CH$LINK: PUBCHEM CID:82023
CH$LINK: INCHIKEY ZWXQPERWRDHCMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 74027
CH$LINK: COMPTOX DTXSID8064729

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.1432
MS$FOCUSED_ION: PRECURSOR_M/Z 116.1434
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 1.9.6

PK$SPLASH: splash10-03di-9000000000-773af5c1bb41dfd5a9bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.77
  57.0699 C4H9+ 1 57.0699 0.41
  60.0808 C3H10N+ 1 60.0808 0.07
  116.1434 C7H18N+ 1 116.1434 0.03
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  53.0022 319945.9 1
  57.0699 88756072 443
  60.0808 200077264 999
  116.1434 19272680 96
//