ACCESSION: MSBNK-RIKEN-PR010166
RECORD_TITLE: Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Ibuprofen
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 15687-27-1
CH$LINK: CHEBI 5855
CH$LINK: KEGG C01588
CH$LINK: NIKKAJI J3.134H
CH$LINK: PUBCHEM 4743
CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020732

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1623.8
AC$CHROMATOGRAPHY: RETENTION_TIME 435.459 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C16H26O2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 278.17021
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9300000000-cc259b7768023e4cdba8
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  60 4 4
  61 16 16
  62 4 4
  63 13 13
  64 3 3
  65 20 20
  66 1 1
  67 1 1
  70 2 2
  71 2 2
  72 13 13
  73 999 999
  74 91 91
  75 148 148
  76 17 17
  77 46 46
  78 12 12
  79 10 10
  84 1 1
  85 1 1
  86 1 1
  87 1 1
  88 1 1
  89 15 15
  90 4 4
  91 82 82
  92 8 8
  93 2 2
  101 1 1
  102 7 7
  103 18 18
  104 8 8
  105 19 19
  106 1 1
  110 2 2
  114 1 1
  115 58 58
  116 16 16
  117 135 135
  118 53 53
  119 34 34
  120 3 3
  127 3 3
  128 12 12
  129 9 9
  130 3 3
  131 14 14
  132 1 1
  133 1 1
  141 2 2
  143 1 1
  144 1 1
  145 19 19
  146 3 3
  148 1 1
  159 4 4
  160 130 130
  161 58 58
  162 7 7
  163 1 1
  191 4 4
  192 1 1
  193 2 2
  205 9 9
  206 2 2
  219 1 1
  220 4 4
  221 1 1
  234 24 24
  235 6 6
  236 1 1
  263 25 25
  264 5 5
  265 1 1
  278 10 10
  279 2 2
//