ACCESSION: MSBNK-Eawag-EA005213
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-9500000000-bdfbb8ebac7cc39c109f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.64
  77.0385 C6H5+ 1 77.0386 -1.25
  78.0463 C6H6+ 1 78.0464 -1.43
  79.0541 C6H7+ 1 79.0542 -1.48
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0572 C6H7N+ 1 93.0573 -1.19
  93.0697 C7H9+ 1 93.0699 -1.36
  94.065 C6H8N+ 1 94.0651 -1.12
  95.049 C6H7O+ 1 95.0491 -1.7
  103.054 C8H7+ 1 103.0542 -1.81
  104.0619 C8H8+ 1 104.0621 -1.65
  105.0445 C6H5N2+ 1 105.0447 -1.85
  115.0541 C9H7+ 1 115.0542 -1.36
  117.0697 C9H9+ 1 117.0699 -1.42
  119.0854 C9H11+ 1 119.0855 -1.32
  120.0805 C8H10N+ 1 120.0808 -1.96
  121.0884 C8H11N+ 1 121.0886 -1.49
  136.1119 C9H14N+ 1 136.1121 -1.44
  147.0914 C9H11N2+ 1 147.0917 -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
//