ACCESSION: MSBNK-CASMI_2016-SM882201
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8822

CH$NAME: 4-Isopropylaniline
CH$NAME: 4-propan-2-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.10480
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.507 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 120.0443
MS$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 2.3.1

PK$SPLASH: splash10-000i-2900000000-5deab45e844bcc5e3446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.77
  79.0542 C6H7+ 1 79.0542 -0.34
  91.0542 C7H7+ 1 91.0542 -0.17
  93.0574 C6H7N+ 1 93.0573 0.73
  94.0651 C6H8N+ 1 94.0651 -0.1
  95.0491 C6H7O+ 1 95.0491 -0.12
  103.0543 C8H7+ 1 103.0542 0.64
  104.062 C8H8+ 1 104.0621 -0.47
  117.0699 C9H9+ 1 117.0699 0.08
  119.0855 C9H11+ 1 119.0855 0.16
  120.0809 C8H10N+ 1 120.0808 0.69
  121.0886 C8H11N+ 1 121.0886 -0.06
  136.112 C9H14N+ 1 136.1121 -0.39
  147.0916 C9H11N2+ 1 147.0917 -0.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0385 52094.1 1
  79.0542 48073 1
  91.0542 768169.4 21
  93.0574 81132 2
  94.0651 7940267.5 221
  95.0491 80826.8 2
  103.0543 39601.5 1
  104.062 79022.5 2
  117.0699 106546.6 2
  119.0855 71423.9 1
  120.0809 69106 1
  121.0886 316732.2 8
  136.112 35859844 999
  147.0916 139056.8 3
//