MassBank Record: KZ000069



 Psoralen; GC-EI-TOF; MS; 0 TMS; BP:158 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000069
RECORD_TITLE: Psoralen; GC-EI-TOF; MS; 0 TMS; BP:158
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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