ACCESSION: MSBNK-Kazusa-KZ000069
RECORD_TITLE: Psoralen; GC-EI-TOF; MS; 0 TMS; BP:158
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01646_P000088

CH$NAME: Psoralen
CH$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$LINK: INCHIKEY ZCCUUQDIBDJBTK-UHFFFAOYSA-N
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2340.0
AC$CHROMATOGRAPHY: RETENTION_TIME 1045.96 sec

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: DERIVATIVE_TYPE 0 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0pbi-0900000000-f4158c6b7c0ecf20d9fe
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  84 14 14
  85 48 48
  86 72 72
  87 74 74
  88 16 16
  89 17 17
  90 3 3
  91 1 1
  92 2 2
  93 36 36
  94 1 1
  97 9 9
  98 50 50
  99 18 18
  100 16 16
  101 129 129
  102 855 855
  103 82 82
  104 29 29
  105 2 2
  109 3 3
  110 4 4
  111 1 1
  113 7 7
  114 2 2
  115 1 1
  116 2 2
  117 3 3
  118 1 1
  119 1 1
  128 2 2
  129 151 151
  130 380 380
  131 48 48
  132 8 8
  141 1 1
  142 1 1
  145 1 1
  157 17 17
  158 999 999
  159 126 126
  160 12 12
  161 1 1
  185 3 3
  186 844 844
  187 103 103
  188 11 11
//