ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011002
RECORD_TITLE: REL-(1R,5R,11R)-3-(4-NITROPHENYL)-HYDROXYMETHYL-6,7-DIOXABICYCLO(3.2.2)NONA-3,8-DIEN-2-ONE; 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$NAME: REL-(1R,5R,11R)-3-(4-NITROPHENYL)-HYDROXYMETHYL-6,7-DIOXABICYCLO(3.2.2)NONA-3,8-DIEN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁NO₆
CH$EXACT_MASS: 289.05864
CH$SMILES: [O-1][N+1](=O)c(c3)ccc(c3)C(=C1)C(=O)C(CO)(C=2)OOC([H])(C2)1
CH$IUPAC: InChI=1S/C14H11NO6/c16-8-14-6-5-11(20-21-14)7-12(13(14)17)9-1-3-10(4-2-9)15(18)19/h1-7,11,16H,8H2/t11-,14-/m1/s1
CH$LINK: INCHIKEY UEPTVYSFHFQVPN-BXUZGUMPSA-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$SPLASH: splash10-0ufr-9100000000-c42dfabc0915fe82c62b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  30 54.22 542
  39 81.83 818
  50 50.91 509
  51 90.84 908
  52 37.06 371
  53 67.72 677
  55 67.87 679
  63 41.82 418
  65 28.78 288
  66 39.22 392
  68 33.04 330
  75 24.16 242
  76 47.46 475
  77 99.99 999
  78 59.94 599
  81 27.21 272
  94 48.36 484
  105 34.32 343
  106 29.48 295
  115 31.38 314
  152 18.76 188
  153 8.18 82
  154 3.84 38
  157 3.59 36
  159 4.37 44
  160 5.93 59
  165 5.89 59
  168 10.34 103
  169 8.42 84
  170 3.96 40
  180 3.63 36
  196 9.81 98
  197 7.44 74
  214 3.29 33
  243 4.01 40
  244 1.52 15
  245 1.65 17
  254 1.52 15
  260 1.51 15
  261 1.07 11
  271 2.35 24
  273 2.02 20
  289 3.29 33
//