ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER 13853758
CH$LINK: COMPTOX DTXSID20243932

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//