ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011039
RECORD_TITLE: 6-CHLOROMETHYL-4-FORMYL-2,5-DIMETHOXYTROPONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 6-CHLOROMETHYL-4-FORMYL-2,5-DIMETHOXYTROPONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₁ClO₄
CH$EXACT_MASS: 242.03459
CH$SMILES: COC(=C1)C(=O)C=C(CCl)C(OC)=C(C=O)1
CH$IUPAC: InChI=1S/C11H11ClO4/c1-15-10-4-8(6-13)11(16-2)7(5-12)3-9(10)14/h3-4,6H,5H2,1-2H3
CH$LINK: INCHIKEY RHSKIWXYNHODDC-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ug0-9310000000-f657bd946114aa41d2e3
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  37 23.97 240
  38 99.99 999
  42 27.19 272
  50 44.39 444
  51 47.99 480
  53 74.56 746
  54 17.32 173
  62 24.66 247
  63 49.3 493
  64 25.43 254
  65 46.05 461
  67 23.48 235
  69 13.23 132
  73 14.35 144
  74 23.15 232
  75 32.81 328
  76 19.62 196
  77 64.81 648
  78 23.88 239
  80 29.95 300
  91 29.88 299
  92 24.04 240
  93 27.15 272
  105 13.28 133
  107 24.75 248
  108 19.24 192
  121 40.37 404
  135 38.21 382
  136 16.16 162
  149 16.54 165
  163 28.91 289
  164 17.97 180
  165 9.34 93
  167 5.07 51
  171 6.64 66
  177 5.82 58
  179 25.34 253
  180 3.69 37
  183 4.35 44
  185 3.92 39
  196 3.77 38
  197 6.3 63
  199 22.07 221
  201 9.82 98
  207 9.22 92
  211 4.67 47
  213 7.57 76
  227 24.33 243
  229 9.2 92
  242 13.51 135
  243 4.46 45
  244 7.79 78
//