ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000759
RECORD_TITLE: 5-CHLORO-3,7-BIS(HYDROXYMETHYL)-2-METHOXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE; 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$NAME: 5-CHLORO-3,7-BIS(HYDROXYMETHYL)-2-METHOXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁ClO₄
CH$EXACT_MASS: 230.03459
CH$SMILES: OCC(=C1)C(=O)C(OC)=C(CO)C=C(Cl)1
CH$IUPAC: InChI=1S/C10H11ClO4/c1-15-10-7(5-13)3-8(11)2-6(4-12)9(10)14/h2-3,12-13H,4-5H2,1H3
CH$LINK: INCHIKEY KNWMRZAETQDUJD-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$SPLASH: splash10-03fr-3930000000-e2021b91c9a7197e243f
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  50 12 120
  51 5 50
  52 7 70
  54 0.86 9
  62 6.5 65
  63 3.5 35
  64 20 200
  65 0.55 6
  66 5.5 55
  73 5.5 55
  75 16.5 165
  76 0.45 5
  77 88.5 885
  78 19 190
  79 13.5 135
  89 2.2 22
  90 6 60
  91 40.5 405
  92 6 60
  93 0.8 8
  94 6.5 65
  95 5.5 55
  99 10.5 105
  101 0.63 6
  102 5 50
  103 14 140
  105 10.5 105
  106 0.45 5
  107 8 80
  108 4.8 48
  109 5 50
  111 1.5 15
  112 7 70
  113 23 230
  114 5 50
  115 0.68 7
  118 4.5 45
  119 12 120
  121 10 100
  123 0.8 8
  124 10 100
  125 32 320
  126 13.5 135
  127 2.3 23
  128 11 110
  129 7 70
  130 4 40
  131 1.6 16
  133 5 50
  134 4 40
  135 5.3 53
  136 0.55 6
  137 5 50
  138 16 160
  139 19.5 195
  140 1.55 16
  141 20.5 205
  142 21 210
  143 11 110
  144 0.7 7
  147 18.7 187
  148 4 40
  149 16 160
  152 1 10
  153 23.5 235
  154 38 380
  155 32.8 328
  156 1.8 18
  157 10 100
  158 12 120
  159 6 60
  160 0.35 4
  165 5.5 55
  166 23 230
  167 23.8 238
  168 1.4 14
  169 54 540
  170 8.5 85
  171 18.5 185
  177 2.85 29
  181 7.8 78
  182 23 230
  183 30.5 305
  184 2.3 23
  185 14 140
  186 5 50
  194 28.5 285
  195 0.55 6
  196 11.5 115
  197 33.5 335
  198 4 40
  199 1.1 11
  200 7 70
  201 4.5 45
  202 3 30
  211 0.85 9
  212 99.99 999
  213 20 200
  214 37.5 375
  215 0.8 8
  229 5 50
  230 64.5 645
  231 23 230
  232 2.5 25
  233 6.5 65
//