MassBank Record: FFF00166



 Ethinyl estradiol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00166
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.04.04, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Ethinyl estradiol CH$COMPOUND_CLASS: Non-Natural Product; Steroid hormone CH$FORMULA: C20H24O2 CH$EXACT_MASS: 296.17763 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)(C#C)C1 CH$IUPAC: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 CH$LINK: CAS 57-63-6 CH$LINK: LIPIDBANK SST0068 CH$LINK: INCHIKEY BFPYWIDHMRZLRN-UHFFFAOYSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820867 min
MS$FOCUSED_ION: BASE_PEAK 105.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 279.400000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-054o-4900000000-866346a34e4eb952336b PK$NUM_PEAK: 269 PK$PEAK: m/z int. rel.int. 38.099998 1350.500000 1 38.299999 1350.500000 1 39.035715 37814.000000 3 39.799999 4051.500000 1 41.125000 405150.000000 27 43.078846 140452.000000 9 43.900002 1350.500000 1 45.200001 4051.500000 1 47.200001 1350.500000 1 47.400002 1350.500000 1 49.799999 5402.000000 1 50.799999 13505.000000 1 51.149999 59422.000000 4 52.037499 10804.000000 1 53.115979 261997.000000 17 55.063688 1889349.500000 125 56.000000 5402.000000 1 56.299999 2701.000000 1 56.700001 5402.000000 1 56.912501 10804.000000 1 58.299999 1350.500000 1 59.099998 1350.500000 1 59.900002 1350.500000 1 61.200001 1350.500000 1 61.850000 2701.000000 1 62.400002 4051.500000 1 62.789999 13505.000000 1 63.123077 35113.000000 2 65.098700 1038534.500000 69 67.129234 1515261.000000 100 69.112346 109390.500000 7 69.800003 1350.500000 1 70.900002 1350.500000 1 71.099998 1350.500000 1 73.199997 1350.500000 1 73.900002 2701.000000 1 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