ACCESSION: MSBNK-EPA-ENTACT_AGILENT000460
RECORD_TITLE: 2,4,5-Trimethoxybenzaldehyde; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2,4,5-Trimethoxybenzaldehyde
CH$NAME: DTXSID1022217
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₄
CH$EXACT_MASS: 196.073558872
CH$SMILES: COC1=CC(C=O)=C(C=C1OC)OC
CH$IUPAC: InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
CH$LINK: CAS 4460-86-0
CH$LINK: INCHIKEY IAJBQAYHSQIQRE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:20525

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 20

MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808353237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00kr-0900000000-e167b9246a87fd3d55e2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.012756 1.16178 11
  65.038577 1.627552 16
  77.038577 2.56641 25
  78.046402 1.403951 14
  79.054227 2.069076 20
  81.069877 1.366305 13
  83.049141 1.536932 15
  93.033491 4.62449 46
  95.049141 4.213427 42
  96.056966 3.326595 33
  97.064791 1.556676 15
  107.049141 1.505417 15
  108.056966 1.414714 14
  109.028406 1.319711 13
  109.064791 4.890811 48
  111.044056 11.900509 118
  111.080441 1.437288 14
  122.036231 1.964554 19
  123.044056 20.346386 203
  124.051881 4.302403 42
  125.059706 4.256508 42
  126.067531 5.530581 55
  137.059706 1.384682 13
  138.067531 99.999998 999
  139.038971 24.85847 248
  139.075356 11.898408 118
  153.054621 3.896549 38
  154.062446 56.886709 568
  167.033885 22.019253 219
  167.070271 10.256218 102
  169.085921 37.57092 375
  182.05736 12.459049 124
  197.080835 2.939524 29
//