ACCESSION: MSBNK-Eawag-EQ359108
RECORD_TITLE: Butylisopropylamine; LC-ESI-QFT; MS2; CE: 150; 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 3591

CH$NAME: Butylisopropylamine
CH$NAME: N-propan-2-ylbutan-1-amine
CH$NAME: N-Isopropyl-1-butanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₇N
CH$EXACT_MASS: 115.13610
CH$SMILES: CCCCNC(C)C
CH$IUPAC: InChI=1S/C7H17N/c1-4-5-6-8-7(2)3/h7-8H,4-6H2,1-3H3
CH$LINK: CAS 39099-23-5
CH$LINK: PUBCHEM CID:123480
CH$LINK: INCHIKEY OKRJGUKZYSEUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 110075
CH$LINK: COMPTOX DTXSID90192342

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 1.4 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$SPLASH: splash10-0zfr-9000000000-2855f6ee91e3a0f2a59f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  53.9974 C2NO+ 1 53.9974 -0.93
  54.01 C3H2O+ 1 54.01 -0.85
  57.0699 C4H9+ 1 57.0699 0.23
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0022 1631867.2 999
  53.9974 341096.7 208
  54.01 135734.4 83
  57.0699 1048845.5 642
  67.9893 628350.5 384
  68.929 181088.2344 110
//