ACCESSION: MSBNK-Eawag-EA005212
RECORD_TITLE: 4-Isopropylaniline; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-000f-8900000000-c2ef273d7aba66c1fe49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.38
  78.0463 C6H6+ 1 78.0464 -1.81
  79.0541 C6H7+ 1 79.0542 -1.35
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0572 C6H7N+ 1 93.0573 -1.3
  93.0699 C7H9+ 1 93.0699 -0.07
  94.065 C6H8N+ 1 94.0651 -1.02
  103.0541 C8H7+ 1 103.0542 -1.13
  104.0618 C8H8+ 1 104.0621 -2.32
  105.0446 C6H5N2+ 1 105.0447 -1.66
  115.0539 C9H7+ 1 115.0542 -2.84
  117.0696 C9H9+ 1 117.0699 -1.94
  119.0853 C9H11+ 1 119.0855 -2.16
  120.0805 C8H10N+ 1 120.0808 -2.55
  121.0884 C8H11N+ 1 121.0886 -1.33
  136.1119 C9H14N+ 1 136.1121 -1
  147.0914 C9H11N2+ 1 147.0917 -1.73
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0385 1214999 37
  78.0463 146903.4 4
  79.0541 731794.6 22
  91.0541 10984155.7 340
  93.0572 675641.2 20
  93.0699 370334.2 11
  94.065 28538858.2 884
  103.0541 947411.7 29
  104.0618 1553815.3 48
  105.0446 223308.6 6
  115.0539 230941.9 7
  117.0696 1259068.5 39
  119.0853 597178.9 18
  120.0805 1310116.5 40
  121.0884 3257595.5 100
  136.1119 32246208.4 999
  147.0914 1800503.4 55
//