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MassBank Record: MSBNK-UFZ-UF414504

4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UF414504
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4145

CH$NAME: 4-Isopropylaniline
CH$NAME: 4-Propan-2-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13N
CH$EXACT_MASS: 135.1048
CH$SMILES: CC(C)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
CH$LINK: CAS 99-88-7
CH$LINK: CHEBI 43405
CH$LINK: PUBCHEM CID:7464
CH$LINK: INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13853758
CH$LINK: COMPTOX DTXSID20243932

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.002 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.1125
MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121
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 2.2.1

PK$SPLASH: splash10-0006-9000000000-e2d5c16fac94734642b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0654 C6H8N+ 1 94.0651 2.7
  105.0338 C7H5O+ 1 105.0335 3.23
  121.0891 C8H11N+ 1 121.0886 3.87
  147.092 C9H11N2+ 1 147.0917 2.11
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  94.0654 1582182.1 999
  105.0338 9559 6
  121.0891 18614.1 11
  147.092 9673.8 6
//

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