MassBank Record: FFF00134



 Estriol; LC-APPI-QQ; MS2; CE:30 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00134
RECORD_TITLE: Estriol; LC-APPI-QQ; MS2; CE:30 V; [M-2H2O+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$NAME: Estriol CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C18H24O3 CH$EXACT_MASS: 288.17254 CH$SMILES: Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1 CH$IUPAC: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1 CH$LINK: CAS 50-27-1 CH$LINK: LIPIDBANK SST0014 CH$LINK: INCHIKEY PROQIPRRNZUXQM-SBZGPEHISA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 253.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 253.200000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0pba-1940000000-bc545e18e6b6d041d0ff PK$NUM_PEAK: 244 PK$PEAK: m/z int. rel.int. 37.900002 1350.500000 1 40.200001 1350.500000 1 40.900002 2701.000000 1 41.200001 4051.500000 1 41.400002 1350.500000 1 42.400002 1350.500000 1 42.599998 1350.500000 1 42.900002 9453.500000 1 43.250000 8103.000000 1 43.500000 2701.000000 1 45.400002 1350.500000 1 47.500000 1350.500000 1 53.700001 1350.500000 1 54.000000 1350.500000 1 54.981818 29711.000000 3 56.500000 1350.500000 1 56.799999 1350.500000 1 57.074999 5402.000000 1 60.400002 1350.500000 1 65.000000 5402.000000 1 65.300003 1350.500000 1 65.500000 1350.500000 1 65.800003 1350.500000 1 67.122472 240389.000000 20 67.850002 8103.000000 1 68.300003 5402.000000 1 69.139584 129648.000000 11 70.000000 2701.000000 1 70.400002 4051.500000 1 70.850002 8103.000000 1 71.099998 1350.500000 1 71.300003 5402.000000 1 72.900002 4051.500000 1 76.885716 18907.000000 2 77.433334 8103.000000 1 77.775002 5402.000000 1 78.292860 18907.000000 2 79.071034 391645.000000 33 81.080698 1315387.000000 111 82.000000 4051.500000 1 82.400002 1350.500000 1 83.000000 14855.500000 1 84.699997 1350.500000 1 84.950001 2701.000000 1 85.199997 4051.500000 1 87.300003 1350.500000 1 89.199997 2701.000000 1 89.500000 1350.500000 1 89.750000 2701.000000 1 91.046212 178266.000000 15 93.063808 929144.000000 79 93.825003 16206.000000 1 95.048454 785991.000000 66 96.699997 2701.000000 1 96.900002 1350.500000 1 97.099998 1350.500000 1 97.300003 2701.000000 1 98.800003 2701.000000 1 99.199997 1350.500000 1 99.400002 1350.500000 1 102.975000 10804.000000 1 103.325003 5402.000000 1 103.699999 4051.500000 1 104.000000 1350.500000 1 105.054396 245791.000000 21 105.599998 16206.000000 1 107.032530 2295850.000000 194 109.056277 623931.000000 53 110.099998 2701.000000 1 110.300003 2701.000000 1 111.000000 1350.500000 1 111.300003 1350.500000 1 112.800003 1350.500000 1 113.300003 2701.000000 1 113.900002 1350.500000 1 114.099998 1350.500000 1 114.991304 31061.500000 3 115.800003 1350.500000 1 116.000000 2701.000000 1 116.300003 4051.500000 1 116.908573 47267.500000 4 117.599998 4051.500000 1 117.950001 2701.000000 1 118.599998 12154.500000 1 119.064516 83731.000000 7 120.199997 14855.500000 1 121.039732 605024.000000 51 121.800003 2701.000000 1 122.500000 1350.500000 1 122.900002 2701.000000 1 123.350002 2701.000000 1 124.800003 1350.500000 1 126.199997 2701.000000 1 126.400002 1350.500000 1 126.599998 2701.000000 1 126.900002 18907.000000 2 127.599998 8103.000000 1 128.000003 31061.500000 3 129.066665 56721.000000 5 130.100006 8103.000000 1 130.984508 191771.000000 16 133.063945 1355902.000000 115 134.835714 18907.000000 2 135.324997 10804.000000 1 136.699997 1350.500000 1 136.899994 1350.500000 1 137.199997 1350.500000 1 138.800003 1350.500000 1 139.199997 2701.000000 1 139.500000 1350.500000 1 139.849998 2701.000000 1 141.033333 97236.000000 8 141.600006 2701.000000 1 142.000000 2701.000000 1 142.300003 5402.000000 1 143.090163 82380.500000 7 145.033193 1928514.000000 163 145.800003 13505.000000 1 146.165713 47267.500000 4 147.106370 212028.500000 18 148.199997 1350.500000 1 148.699997 1350.500000 1 148.899994 1350.500000 1 149.300003 2701.000000 1 149.800003 2701.000000 1 150.550003 2701.000000 1 150.949997 2701.000000 1 151.199997 1350.500000 1 152.030002 13505.000000 1 153.086335 217430.500000 18 155.106251 172864.000000 15 157.072645 7800488.000000 659 159.051706 2533538.000000 214 160.283335 8103.000000 1 161.094048 226884.000000 19 161.800003 1350.500000 1 162.750000 2701.000000 1 163.100006 2701.000000 1 163.300003 2701.000000 1 164.000000 6752.500000 1 165.011727 414603.500000 35 166.093756 21608.000000 2 167.112370 130998.500000 11 169.075282 240389.000000 20 171.015984 1385613.000000 117 172.000000 12154.500000 1 173.088015 360583.500000 30 174.000000 2701.000000 1 174.874996 5402.000000 1 175.399994 6752.500000 1 175.699997 1350.500000 1 176.000000 1350.500000 1 176.199997 1350.500000 1 176.600006 1350.500000 1 176.800003 4051.500000 1 177.100006 9453.500000 1 179.074717 715765.000000 60 180.199997 12154.500000 1 181.134461 199874.000000 17 183.099021 3035924.000000 257 185.035283 761682.000000 64 186.050003 2701.000000 1 186.699997 1350.500000 1 187.000000 4051.500000 1 187.399994 6752.500000 1 187.800003 1350.500000 1 188.699997 6752.500000 1 189.033333 8103.000000 1 189.424995 5402.000000 1 190.000000 1350.500000 1 190.199997 1350.500000 1 190.466665 8103.000000 1 190.699997 6752.500000 1 191.169232 35113.000000 3 191.899994 9453.500000 1 193.131406 163410.500000 14 194.080881 91834.000000 8 195.094144 299811.000000 25 197.099258 5099488.000000 431 198.120578 1168182.500000 99 199.122585 41865.500000 4 201.199997 1350.500000 1 201.800003 1350.500000 1 202.133336 8103.000000 1 202.500000 1350.500000 1 202.899994 6752.500000 1 203.299998 4051.500000 1 204.100006 1350.500000 1 204.859998 13505.000000 1 205.740002 6752.500000 1 206.000000 6752.500000 1 206.259998 6752.500000 1 207.039999 121545.000000 10 207.937496 10804.000000 1 208.199997 9453.500000 1 209.117445 433510.500000 37 210.182433 399748.000000 34 211.075341 1391015.000000 118 212.088156 205276.000000 17 213.399994 1350.500000 1 214.899994 1350.500000 1 215.199997 1350.500000 1 216.199997 1350.500000 1 217.050001 8103.000000 1 217.550003 2701.000000 1 218.000000 2701.000000 1 218.399994 1350.500000 1 218.650002 5402.000000 1 218.983332 8103.000000 1 219.743750 21608.000000 2 220.225638 52669.500000 4 221.013497 220131.500000 19 222.108888 60772.500000 5 223.150002 129648.000000 11 224.136441 318718.000000 27 225.147074 1061493.000000 90 225.899994 2701.000000 1 226.100006 1350.500000 1 233.150002 2701.000000 1 233.449997 2701.000000 1 233.699997 1350.500000 1 234.000000 2701.000000 1 234.299998 8103.000000 1 235.092681 110741.000000 9 236.059999 13505.000000 1 236.550003 8103.000000 1 236.800003 8103.000000 1 237.040002 13505.000000 1 237.300003 6752.500000 1 238.172565 305213.000000 26 238.800003 1350.500000 1 239.000000 1350.500000 1 247.899994 1350.500000 1 248.800003 1350.500000 1 249.050003 2701.000000 1 249.399994 1350.500000 1 249.800003 2701.000000 1 250.199997 4051.500000 1 250.983332 81030.000000 7 253.192368 11820926.500000 999 254.399994 2701.000000 1 254.600006 2701.000000 1 263.399994 2701.000000 1 272.500000 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)