ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011081
RECORD_TITLE: PENICILIN S-OXIDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: PENICILIN S-OXIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₂₆N₂O₅S
CH$EXACT_MASS: 502.15624
CH$SMILES: N(C43[H])(C(C4([H])NC(c(c5)cccc5)=O)=O)C([H])(C(C)(C)S3=O)C(=O)OC(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C28H26N2O5S/c1-28(2)23(27(33)35-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-25(32)21(26(30)36(28)34)29-24(31)20-16-10-5-11-17-20/h3-17,21-23,26H,1-2H3,(H,29,31)/t21-,23+,26-,36?/m1/s1
CH$LINK: INCHIKEY MPRIHCHLMOZDFF-ANSIFLQFSA-N

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 12 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014j-0900000000-c163d524924da55baeab
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  18 9.12 91
  28 1.4 14
  44 1.92 19
  64 2.36 24
  70 6.95 70
  77 2.14 21
  78 1.33 13
  90 1.81 18
  96 1.97 20
  105 22 220
  106 1.64 16
  117 5.84 58
  145 96.01 960
  146 11.74 117
  147 1.07 11
  152 1.44 14
  161 1.03 10
  165 3.13 31
  166 2.74 27
  167 99.99 999
  168 15 150
  169 1.12 11
  172 1.44 14
  183 1.12 11
  184 1.66 17
  241 5.07 51
  273 13.4 134
  274 2.52 25
  484 4.57 46
  485 1.55 16
//