ACCESSION: MSBNK-EPA-ENTACT_AGILENT000462
RECORD_TITLE: 2,4,5-Trimethoxybenzaldehyde; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-02os-9500000000-1360826f1a4ab7e8758f
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  29.038577 2.051072 20
  39.022927 7.347854 73
  40.030752 1.256676 12
  41.038577 9.472279 94
  43.017841 1.728574 17
  50.015101 1.184872 11
  51.022927 7.108451 71
  52.030752 4.718886 47
  53.002191 2.440361 24
  53.038577 29.601491 295
  55.017841 11.223198 112
  55.054227 19.6646 196
  59.012756 2.001729 19
  64.030752 2.60604 26
  65.038577 92.989585 928
  66.046402 10.629802 106
  67.054227 20.385771 203
  68.025666 13.441987 134
  68.997106 17.594879 175
  69.033491 5.474727 54
  77.038577 38.609205 385
  78.046402 21.383637 213
  79.017841 22.365068 223
  79.054227 8.494927 84
  80.025666 2.198917 21
  81.033491 17.680577 176
  81.069877 2.960907 29
  82.041316 3.00334 30
  83.049141 22.233088 222
  85.028406 2.58711 25
  92.025666 6.163854 61
  93.033491 35.21341 351
  94.041316 10.603652 105
  95.012756 2.367576 23
  95.049141 70.067013 699
  95.085527 1.542051 15
  96.020581 18.288141 182
  96.056966 5.251892 52
  97.028406 5.554034 55
  97.064791 4.243567 42
  105.033491 2.998872 29
  107.012756 5.444823 54
  107.049141 2.855831 28
  108.056966 5.463377 54
  109.028406 16.598912 165
  109.064791 18.165749 181
  110.036231 7.249662 72
  111.00767 1.788226 17
  111.044056 91.593091 915
  111.080441 2.037488 20
  121.028406 3.523667 35
  122.036231 1.552544 15
  123.00767 1.230062 12
  123.044056 100.000003 999
  123.080441 1.848179 18
  124.015495 2.372484 23
  124.051881 4.301743 42
  125.059706 11.933003 119
  135.044056 1.235817 12
  136.051881 1.554231 15
  137.02332 6.319581 63
  137.059706 1.117086 11
  138.067531 12.029378 120
  139.038971 29.236674 292
  139.075356 1.660526 16
  151.038971 1.863878 18
  154.062446 1.83474 18
  167.033885 5.518195 55
//