ACCESSION: MSBNK-Eawag-EA005206
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000f-8900000000-14fb7fb8a7797b1eeeee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0541 C6H7+ 1 79.0542 -2.11
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0572 C6H7N+ 1 93.0573 -0.65
  93.07 C7H9+ 1 93.0699 0.79
  94.065 C6H8N+ 1 94.0651 -1.02
  103.0543 C8H7+ 1 103.0542 0.52
  104.0619 C8H8+ 1 104.0621 -1.55
  105.0448 C6H5N2+ 1 105.0447 1.19
  117.0697 C9H9+ 1 117.0699 -1.85
  119.0854 C9H11+ 1 119.0855 -0.9
  120.0804 C8H10N+ 1 120.0808 -2.8
  121.0884 C8H11N+ 1 121.0886 -2.07
  136.112 C9H14N+ 1 136.1121 -0.92
  147.0915 C9H11N2+ 1 147.0917 -1.53
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0385 1323600.9 37
  79.0541 857953.3 24
  91.0541 11480304 323
  93.0572 670183.5 18
  93.07 530905.5 14
  94.065 29273573.7 825
  103.0543 823363.5 23
  104.0619 1691007.5 47
  105.0448 320471.7 9
  117.0697 1762029.1 49
  119.0854 726570.7 20
  120.0804 1429337.4 40
  121.0884 3237305.9 91
  136.112 35426229.6 999
  147.0915 2240198.4 63
//