MassBank Record: EA005207



 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005207
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 52

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: c1(C(C)C)ccc(N)cc1 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$LINK: PUBCHEM CID:7464 CH$LINK: INCHIKEY LRTFPLFDLJYEKT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13853758
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.112 MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-9500000000-e0ed704f1ca5a2d85dfe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 -0.25 77.0385 C6H5+ 1 77.0386 -1.12 78.0464 C6H6+ 1 78.0464 -0.66 79.0542 C6H7+ 1 79.0542 -0.97 91.0541 C7H7+ 1 91.0542 -0.95 93.0573 C6H7N+ 1 93.0573 -0.33 93.0697 C7H9+ 1 93.0699 -1.9 94.065 C6H8N+ 1 94.0651 -1.02 95.0491 C6H7O+ 1 95.0491 -0.64 103.0541 C8H7+ 1 103.0542 -1.33 104.0619 C8H8+ 1 104.0621 -1.36 105.0446 C6H5N2+ 1 105.0447 -0.81 115.0542 C9H7+ 1 115.0542 -0.49 117.0697 C9H9+ 1 117.0699 -1.17 119.0857 C9H11+ 1 119.0855 1.45 120.0804 C8H10N+ 1 120.0808 -3.46 121.0884 C8H11N+ 1 121.0886 -1.58 136.1119 C9H14N+ 1 136.1121 -1.37 147.0918 C9H11N2+ 1 147.0917 1.12 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.0386 266008.7 13 77.0385 3661809.2 179 78.0464 520873.3 25 79.0542 1363700.9 66 91.0541 19430036.4 953 93.0573 722917.8 35 93.0697 755656 37 94.065 20358537.8 999 95.0491 406770.2 19 103.0541 1983797.4 97 104.0619 4009585.6 196 105.0446 903038.3 44 115.0542 825043.6 40 117.0697 2276617.1 111 119.0857 573063.2 28 120.0804 1879330.7 92 121.0884 2202168.2 108 136.1119 11253682.8 552 147.0918 1132607.3 55 //