ACCESSION: EA005207
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.25
  77.0385 1 C6H5+ 77.0386 -1.12
  78.0464 1 C6H6+ 78.0464 -0.66
  79.0542 1 C6H7+ 79.0542 -0.97
  91.0541 1 C7H7+ 91.0542 -0.95
  93.0573 1 C6H7N+ 93.0573 -0.33
  93.0697 1 C7H9+ 93.0699 -1.9
  94.065 1 C6H8N+ 94.0651 -1.02
  95.0491 1 C6H7O+ 95.0491 -0.64
  103.0541 1 C8H7+ 103.0542 -1.33
  104.0619 1 C8H8+ 104.0621 -1.36
  105.0446 1 C6H5N2+ 105.0447 -0.81
  115.0542 1 C9H7+ 115.0542 -0.49
  117.0697 1 C9H9+ 117.0699 -1.17
  119.0857 1 C9H11+ 119.0855 1.45
  120.0804 1 C8H10N+ 120.0808 -3.46
  121.0884 1 C8H11N+ 121.0886 -1.58
  136.1119 1 C9H14N+ 136.1121 -1.37
  147.0918 1 C9H11N2+ 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
