MassBank Record: FFF00112



 alpha-Estradiol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00112
RECORD_TITLE: alpha-Estradiol; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01, 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$NAME: alpha-Estradiol CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H24O2 CH$EXACT_MASS: 272.17763 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1 CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1 CH$LINK: CAS 57-91-0 CH$LINK: INCHIKEY VOXZDWNPVJITMN-AWDGRILASA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 144.000000 MS$FOCUSED_ION: PRECURSOR_M/Z 255.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0536-2900000000-1ff714adf2b69c2cdfc1 PK$NUM_PEAK: 227 PK$PEAK: m/z int. rel.int. 38.400002 1350.500000 1 38.900002 10804.000000 1 39.500000 1350.500000 1 39.750000 5402.000000 1 40.495000 27010.000000 1 41.078515 345728.000000 11 43.099117 611776.500000 20 43.900002 1350.500000 1 44.299999 1350.500000 1 45.000000 2701.000000 1 45.299999 2701.000000 1 47.200001 2701.000000 1 49.700001 1350.500000 1 50.000000 1350.500000 1 50.200001 2701.000000 1 50.500000 1350.500000 1 50.875001 5402.000000 1 51.250000 10804.000000 1 51.950001 8103.000000 1 52.200001 4051.500000 1 52.400002 9453.500000 1 53.092053 203925.500000 7 55.062509 3573423.000000 118 56.375001 5402.000000 1 57.063635 29711.000000 1 57.299999 18907.000000 1 58.099998 1350.500000 1 58.871429 9453.500000 1 59.500000 2701.000000 1 61.400002 1350.500000 1 61.900000 4051.500000 1 62.200001 1350.500000 1 62.400002 1350.500000 1 62.900002 6752.500000 1 63.299999 8103.000000 1 65.036694 669848.000000 22 67.089109 15326824.500000 506 69.081264 1859638.500000 61 70.500000 1350.500000 1 73.400002 1350.500000 1 73.800003 1350.500000 1 74.099998 1350.500000 1 74.649998 2701.000000 1 74.950001 5402.000000 1 75.300003 5402.000000 1 77.066089 1947421.000000 64 79.021614 4786172.000000 158 81.083965 6670119.500000 220 83.073750 108040.000000 4 83.699997 2701.000000 1 85.500000 2701.000000 1 86.900002 1350.500000 1 87.300003 5402.000000 1 87.699999 4051.500000 1 88.099998 5402.000000 1 88.400002 5402.000000 1 88.775002 32412.000000 1 91.043075 12791936.000000 422 93.074268 1983884.500000 65 95.057376 6957776.000000 230 96.500000 12154.500000 1 97.149998 10804.000000 1 98.300003 1350.500000 1 98.900002 1350.500000 1 99.099998 1350.500000 1 99.400002 1350.500000 1 99.800003 2701.000000 1 100.049999 2701.000000 1 100.300003 1350.500000 1 103.047718 2071667.000000 68 105.017263 17289101.000000 571 107.028079 6425679.000000 212 109.082794 1962276.500000 65 110.199997 4051.500000 1 110.400002 1350.500000 1 110.800003 1350.500000 1 111.400002 4051.500000 1 112.000000 6752.500000 1 115.041550 10628435.000000 351 116.093416 5250744.000000 173 117.048580 1331593.000000 44 119.031893 656343.000000 22 121.038212 996669.000000 33 122.000000 9453.500000 1 123.000000 24309.000000 1 123.325003 10804.000000 1 124.000000 2701.000000 1 124.199997 1350.500000 1 124.450001 2701.000000 1 124.900002 5402.000000 1 125.199997 6752.500000 1 127.047774 2609166.000000 86 129.057839 2799586.500000 92 131.091578 16258669.500000 537 133.065235 20304767.500000 670 134.312502 10804.000000 1 135.171877 86432.000000 3 136.000000 1350.500000 1 136.550003 2701.000000 1 136.800003 5402.000000 1 137.199997 5402.000000 1 137.600006 4051.500000 1 141.098056 16671922.500000 550 144.030652 30268756.500000 999 145.023046 4266229.500000 141 147.069296 958855.000000 32 148.100001 8103.000000 1 148.800003 2701.000000 1 149.266668 8103.000000 1 149.600006 1350.500000 1 150.199997 2701.000000 1 150.957145 18907.000000 1 152.099999 140452.000000 5 152.948781 110741.000000 4 155.054027 402449.000000 13 157.085867 2140542.500000 71 159.081420 27955350.000000 923 161.107777 121545.000000 4 161.949997 2701.000000 1 162.399994 2701.000000 1 162.600006 1350.500000 1 162.800003 2701.000000 1 163.000000 2701.000000 1 163.199997 2701.000000 1 163.399994 1350.500000 1 163.800003 4051.500000 1 164.920001 108040.000000 4 166.176000 67525.000000 2 167.068291 110741.000000 4 169.027798 1146574.500000 38 171.114286 264698.000000 9 173.094117 367336.000000 12 174.300003 1350.500000 1 175.000000 2701.000000 1 175.399994 2701.000000 1 176.000000 1350.500000 1 176.199997 1350.500000 1 176.899997 6752.500000 1 178.300003 21608.000000 1 179.146551 78329.000000 3 180.133334 32412.000000 1 181.129413 45917.000000 2 182.363154 25659.500000 1 182.800003 35113.000000 1 183.167818 117493.500000 4 184.071641 180967.000000 6 185.061541 105339.000000 3 186.250000 8103.000000 1 186.500000 2701.000000 1 187.100002 10804.000000 1 187.699997 1350.500000 1 188.300003 1350.500000 1 188.600006 2701.000000 1 189.000000 4051.500000 1 189.300003 1350.500000 1 189.500000 1350.500000 1 189.899994 1350.500000 1 190.100006 1350.500000 1 190.800003 1350.500000 1 191.199997 4051.500000 1 191.800003 4051.500000 1 192.380002 13505.000000 1 192.800003 2701.000000 1 193.199997 4051.500000 1 194.066671 16206.000000 1 195.184849 44566.500000 1 196.000000 21608.000000 1 196.435710 18907.000000 1 197.166670 48618.000000 2 198.050001 48618.000000 2 198.899994 31061.500000 1 199.200002 67525.000000 2 199.800003 4051.500000 1 200.000000 5402.000000 1 200.325001 10804.000000 1 200.899994 1350.500000 1 201.100006 1350.500000 1 202.600006 1350.500000 1 202.899994 2701.000000 1 203.150002 2701.000000 1 203.500000 1350.500000 1 205.199997 1350.500000 1 205.899994 1350.500000 1 206.899994 5402.000000 1 207.399994 1350.500000 1 207.800003 1350.500000 1 208.199997 1350.500000 1 208.800003 1350.500000 1 209.233332 8103.000000 1 209.699997 1350.500000 1 210.000000 5402.000000 1 210.300003 2701.000000 1 210.899994 12154.500000 1 211.100006 12154.500000 1 211.360002 13505.000000 1 212.185714 56721.000000 2 212.919997 13505.000000 1 214.200002 4051.500000 1 220.500000 1350.500000 1 221.100006 1350.500000 1 222.100006 1350.500000 1 222.650002 2701.000000 1 223.300003 2701.000000 1 223.699997 1350.500000 1 223.899994 1350.500000 1 224.349998 5402.000000 1 225.100006 5402.000000 1 225.366664 8103.000000 1 226.239999 27010.000000 1 226.849998 2701.000000 1 227.300003 4051.500000 1 227.600006 1350.500000 1 235.800003 1350.500000 1 237.000000 2701.000000 1 238.150002 2701.000000 1 238.899994 5402.000000 1 239.500000 2701.000000 1 239.949997 2701.000000 1 240.300003 2701.000000 1 241.300003 1350.500000 1 252.600006 1350.500000 1 253.399994 1350.500000 1 254.000000 2701.000000 1 254.300003 2701.000000 1 254.500000 4051.500000 1 255.016668 8103.000000 1 278.100006 1350.500000 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)