ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000763
RECORD_TITLE: 5-CHLORO-3,7-BIS(METHOXYMETHYL)TROPOLONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5-CHLORO-3,7-BIS(METHOXYMETHYL)TROPOLONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃ClO₄
CH$EXACT_MASS: 244.05024
CH$SMILES: COCC(C=1)=C(O)C(=O)C(COC)=CC(Cl)1
CH$IUPAC: InChI=1S/C11H13ClO4/c1-15-5-7-3-9(12)4-8(6-16-2)11(14)10(7)13/h3-4H,5-6H2,1-2H3,(H,13,14)
CH$LINK: INCHIKEY OVUPIXOMXACNCQ-UHFFFAOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03xu-6950000000-44ec79d63eead692578c
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  45 52 520
  51 10 100
  53 5 50
  55 0.6 6
  59 3.5 35
  63 8 80
  65 15 150
  75 0.5 5
  76 2 20
  77 60 600
  78 13 130
  79 0.8 8
  85 22 220
  86 3.5 35
  89 30.5 305
  90 0.8 8
  91 47 470
  92 4.5 45
  93 5.5 55
  99 1.2 12
  101 5 50
  105 7 70
  106 3.5 35
  107 0.35 4
  111 3 30
  112 5 50
  113 16 160
  115 0.7 7
  117 3 30
  118 3.5 35
  119 4 40
  121 5.3 53
  122 4 40
  123 3 30
  124 7.5 75
  125 2.15 22
  126 11 110
  127 17 170
  128 12 120
  129 0.9 9
  130 6 60
  135 3 30
  139 8 80
  141 1.4 14
  142 3 30
  143 4 40
  144 6 60
  145 0.3 3
  149 7.5 75
  152 9 90
  153 8 80
  154 2.25 23
  155 23 230
  156 11 110
  157 9 90
  158 1.6 16
  160 5.5 55
  167 14 140
  169 95.5 955
  170 1.45 15
  171 3 30
  177 6.5 65
  180 3 30
  181 0.9 9
  182 11.5 115
  183 8 80
  184 14.5 145
  185 0.35 4
  186 7.5 75
  197 14 140
  199 5 50
  212 99.99 999
  213 21 210
  214 66 660
  215 5 50
  216 0.7 7
  244 47 470
  245 7 70
  246 12.5 125
  247 3.5 35
//