MassBank Record: EA005211



 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005211
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-000i-3900000000-304956ba512f86acc7a7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.38 79.0541 C6H7+ 1 79.0542 -1.48 91.0541 C7H7+ 1 91.0542 -1.17 93.0571 C6H7N+ 1 93.0573 -2.16 94.0651 C6H8N+ 1 94.0651 -0.7 103.0544 C8H7+ 1 103.0542 1.97 117.0698 C9H9+ 1 117.0699 -1 119.0855 C9H11+ 1 119.0855 0.03 120.0803 C8H10N+ 1 120.0808 -3.96 121.0884 C8H11N+ 1 121.0886 -1.33 136.112 C9H14N+ 1 136.1121 -0.56 147.0915 C9H11N2+ 1 147.0917 -0.98 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 77.0385 180973.9 2 79.0541 169758.7 2 91.0541 2557590.8 37 93.0571 189660.1 2 94.0651 23117684.9 341 103.0544 190219 2 117.0698 550872 8 119.0855 345202.2 5 120.0803 331097.5 4 121.0884 1584077.3 23 136.112 67660382.4 999 147.0915 1584814.4 23 //