MassBank Record: EA005212



 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA005212
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-000f-8900000000-c2ef273d7aba66c1fe49 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.38 78.0463 C6H6+ 1 78.0464 -1.81 79.0541 C6H7+ 1 79.0542 -1.35 91.0541 C7H7+ 1 91.0542 -1.06 93.0572 C6H7N+ 1 93.0573 -1.3 93.0699 C7H9+ 1 93.0699 -0.07 94.065 C6H8N+ 1 94.0651 -1.02 103.0541 C8H7+ 1 103.0542 -1.13 104.0618 C8H8+ 1 104.0621 -2.32 105.0446 C6H5N2+ 1 105.0447 -1.66 115.0539 C9H7+ 1 115.0542 -2.84 117.0696 C9H9+ 1 117.0699 -1.94 119.0853 C9H11+ 1 119.0855 -2.16 120.0805 C8H10N+ 1 120.0808 -2.55 121.0884 C8H11N+ 1 121.0886 -1.33 136.1119 C9H14N+ 1 136.1121 -1 147.0914 C9H11N2+ 1 147.0917 -1.73 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.0385 1214999 37 78.0463 146903.4 4 79.0541 731794.6 22 91.0541 10984155.7 340 93.0572 675641.2 20 93.0699 370334.2 11 94.065 28538858.2 884 103.0541 947411.7 29 104.0618 1553815.3 48 105.0446 223308.6 6 115.0539 230941.9 7 117.0696 1259068.5 39 119.0853 597178.9 18 120.0805 1310116.5 40 121.0884 3257595.5 100 136.1119 32246208.4 999 147.0914 1800503.4 55 //