ACCESSION: MSBNK-UFZ-UF414502
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-000f-9700000000-51928c0d4bc62764c9f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0546 C6H7+ 1 79.0542 4.24
  91.0546 C7H7+ 1 91.0542 3.98
  93.0578 C6H7N+ 1 93.0573 4.93
  94.0654 C6H8N+ 1 94.0651 3.43
  103.0547 C8H7+ 1 103.0542 4.15
  104.0625 C8H8+ 1 104.0621 3.94
  105.0338 C7H5O+ 1 105.0335 2.5
  117.0704 C9H9+ 1 117.0699 4.29
  119.086 C9H11+ 1 119.0855 4.1
  120.0813 C8H10N+ 1 120.0808 4.76
  121.0891 C8H11N+ 1 121.0886 4.25
  136.1127 C9H14N+ 1 136.1121 4.36
  147.0924 C9H11N2+ 1 147.0917 4.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0546 60413.2 34
  91.0546 1024785.4 589
  93.0578 38599.5 22
  94.0654 1735916.2 999
  103.0547 107579.4 61
  104.0625 231781 133
  105.0338 4076.6 2
  117.0704 143198.3 82
  119.086 44531.4 25
  120.0813 117110.3 67
  121.0891 234040.6 134
  136.1127 1462807 841
  147.0924 116509.6 67
//