MassBank Record: MSBNK-Eawag-EQ363109
ACCESSION: MSBNK-Eawag-EQ363109
RECORD_TITLE: N-tert-Butylisopropylamine; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0zfr-9000000000-b78bf05fa519dd15b5ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
55.0541 C4H7+ 1 55.0542 -1.94
57.0698 C4H9+ 1 57.0699 -0.82
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
50.1534 156243.1719 57
51.6242 165932.6875 61
53.0022 2704285.8 999
53.0471 171034.3906 63
55.0541 196168.9 72
57.0698 933287.9 344
58.0651 813094.9375 300
67.1648 175395.7969 64
69.306 215138.0781 79
79.1482 185284.375 68
//
system version 2.2.8-SNAPSHOT