ACCESSION: MSBNK-EPA-ENTACT_AGILENT000905
RECORD_TITLE: Dehydrothio-4-toluidine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dehydrothio-4-toluidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂N₂S
CH$EXACT_MASS: 240.0721191276
CH$SMILES: CC1C=C2SC(=NC2=CC=1)C1C=CC(N)=CC=1
CH$IUPAC: InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
CH$LINK: CAS 92-36-4
CH$LINK: INCHIKEY XRTJYEIMLZALBD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7087

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 241.0793955793
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00bc-9640000000-628f92c27c66b3aa2ceb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  44.979347 100.000001 999
  51.022927 1.969221 19
  65.038577 7.442299 74
  77.038577 30.070602 300
  78.046402 1.184928 11
  79.054227 73.425371 733
  80.049476 7.385322 73
  91.041651 2.574759 25
  91.054227 5.578065 55
  92.049476 6.33271 63
  93.057301 8.182453 81
  97.010647 5.548484 55
  108.002822 6.717554 67
  118.05255 40.341101 403
  119.060375 9.119241 91
  121.010647 4.282049 42
  122.018472 2.381908 23
  123.026297 82.42966 823
  123.091675 1.43574 14
  124.021546 22.003949 219
  149.016795 1.045944 10
  167.072951 1.037917 10
  180.080776 1.662615 16
  181.088601 1.164415 11
  187.045021 1.057015 10
  198.037196 2.404916 24
  199.045021 7.123363 71
  200.052846 5.522716 55
  201.060672 1.008 10
  207.091675 1.268261 12
  208.0995 1.505334 15
  209.029371 9.771382 97
  213.060672 1.608774 16
  214.068497 4.067534 40
  223.045021 2.109303 21
  224.052846 8.610876 86
  225.048095 7.620498 76
  226.05592 36.586215 365
  239.063746 3.052927 30
  240.071571 5.347774 53
  241.079396 28.284811 282
//