ACCESSION: EA005213
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -1.64
  77.0385 1 C6H5+ 77.0386 -1.25
  78.0463 1 C6H6+ 78.0464 -1.43
  79.0541 1 C6H7+ 79.0542 -1.48
  91.0541 1 C7H7+ 91.0542 -0.95
  93.0572 1 C6H7N+ 93.0573 -1.19
  93.0697 1 C7H9+ 93.0699 -1.36
  94.065 1 C6H8N+ 94.0651 -1.12
  95.049 1 C6H7O+ 95.0491 -1.7
  103.054 1 C8H7+ 103.0542 -1.81
  104.0619 1 C8H8+ 104.0621 -1.65
  105.0445 1 C6H5N2+ 105.0447 -1.85
  115.0541 1 C9H7+ 115.0542 -1.36
  117.0697 1 C9H9+ 117.0699 -1.42
  119.0854 1 C9H11+ 119.0855 -1.32
  120.0805 1 C8H10N+ 120.0808 -1.96
  121.0884 1 C8H11N+ 121.0886 -1.49
  136.1119 1 C9H14N+ 136.1121 -1.44
  147.0914 1 C9H11N2+ 147.0917 -1.87
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0385 234535.4 12
  77.0385 2735604.3 144
  78.0463 375492.1 19
  79.0541 1122179.9 59
  91.0541 16661374.4 881
  93.0572 631653.5 33
  93.0697 654383.1 34
  94.065 18883860.1 999
  95.049 300708.4 15
  103.054 1429825.8 75
  104.0619 3431893 181
  105.0445 758477 40
  115.0541 747001.7 39
  117.0697 1877793.6 99
  119.0854 495151.7 26
  120.0805 1762880.4 93
  121.0884 2425909.9 128
  136.1119 10135370.5 536
  147.0914 861172.5 45
