MassBank Record: FFF00168



 Ethinyl estradiol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00168
RECORD_TITLE: Ethinyl estradiol; LC-APPI-QQ; MS2; CE:40 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 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 159.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 279.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0a59-1900000000-4295bfa21749b617dc4c PK$NUM_PEAK: 250 PK$PEAK: m/z int. rel.int. 39.000000 2701.000000 1 39.299999 1350.500000 1 39.599998 1350.500000 1 39.799999 1350.500000 1 40.049999 2701.000000 1 41.160000 81030.000000 5 41.750000 2701.000000 1 42.299999 2701.000000 1 42.900001 39164.500000 3 44.900002 1350.500000 1 50.599998 1350.500000 1 51.060000 6752.500000 1 51.500000 4051.500000 1 51.700001 1350.500000 1 52.650000 5402.000000 1 53.011765 22958.500000 2 53.364286 18907.000000 1 53.900002 8103.000000 1 55.063227 719816.500000 48 56.099998 1350.500000 1 57.174999 21608.000000 1 58.750000 5402.000000 1 59.400002 1350.500000 1 62.200001 1350.500000 1 62.700001 1350.500000 1 62.900002 1350.500000 1 63.450001 2701.000000 1 64.199997 4051.500000 1 65.123730 79679.500000 5 65.766668 8103.000000 1 67.135494 875124.000000 58 68.000000 2701.000000 1 69.076743 116143.000000 8 70.599998 1350.500000 1 70.850002 2701.000000 1 71.099998 4051.500000 1 71.400002 5402.000000 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