ACCESSION: MSBNK-RIKEN-PR010228
RECORD_TITLE: Psoralen; GC-EI-TOF; MS; BP:158
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$NAME: Psoralen
CH$NAME: Ficusin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₁H₆O₃
CH$EXACT_MASS: 186.03169
CH$SMILES: O=C(C=3)Oc(c1)c(C3)cc(c2)c(oc2)1
CH$IUPAC: InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
CH$LINK: CAS 66-97-7
CH$LINK: KEGG C09305
CH$LINK: NIKKAJI J2.363I
CH$LINK: PUBCHEM 11496
CH$LINK: INCHIKEY ZCCUUQDIBDJBTK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00216205

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$CHROMATOGRAPHY: RETENTION_INDEX 1878.6
AC$CHROMATOGRAPHY: RETENTION_TIME 490.833 sec

MS$FOCUSED_ION: BASE_PEAK 158
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0r2i-6900000000-276c6db470fc13777449
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  60 24 24
  61 169 169
  62 259 259
  63 341 341
  64 32 32
  65 66 66
  66 18 18
  67 2 2
  68 1 1
  69 57 57
  70 4 4
  71 1 1
  72 6 6
  73 60 60
  74 355 355
  75 324 324
  76 460 460
  77 74 74
  78 21 21
  79 176 176
  80 8 8
  84 17 17
  85 58 58
  86 90 90
  87 94 94
  88 20 20
  89 20 20
  90 5 5
  91 2 2
  92 3 3
  93 40 40
  94 1 1
  97 11 11
  98 60 60
  99 21 21
  100 16 16
  101 136 136
  102 908 908
  103 86 86
  104 29 29
  105 3 3
  108 1 1
  109 3 3
  110 5 5
  111 2 2
  112 1 1
  113 9 9
  114 2 2
  115 1 1
  116 2 2
  117 4 4
  118 1 1
  119 1 1
  120 1 1
  128 2 2
  129 158 158
  130 408 408
  131 43 43
  132 8 8
  141 2 2
  142 1 1
  143 1 1
  144 1 1
  145 2 2
  146 1 1
  157 17 17
  158 999 999
  159 117 117
  160 12 12
  161 1 1
  171 1 1
  174 1 1
  175 1 1
  176 1 1
  185 3 3
  186 762 762
  187 95 95
  188 11 11
  189 1 1
//