MassBank Record: SM882201



 4-Isopropylaniline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //