MassBank Record: SM874601



 Trenbolone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM874601
RECORD_TITLE: Trenbolone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8746

CH$NAME: Trenbolone CH$NAME: 17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H22O2 CH$EXACT_MASS: 270.16198 CH$SMILES: CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3 CH$LINK: CAS 80657-17-6 CH$LINK: PUBCHEM CID:4092426 CH$LINK: INCHIKEY MEHHPFQKXOUFFV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3306758
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.781 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.1689 MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0390000000-25cecb1c4785e7bffd56 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0545 C4H7+ 1 55.0542 4.78 67.0543 C5H7+ 1 67.0542 1.75 69.07 C5H9+ 1 69.0699 1.83 79.0543 C6H7+ 1 79.0542 0.82 81.0699 C6H9+ 1 81.0699 0.75 83.0492 C5H7O+ 1 83.0491 0.52 85.0648 C5H9O+ 1 85.0648 -0.13 91.0543 C7H7+ 1 91.0542 0.42 93.0699 C7H9+ 1 93.0699 0.62 95.0856 C7H11+ 1 95.0855 0.91 97.0649 C6H9O+ 1 97.0648 1.52 105.0699 C8H9+ 1 105.0699 0.26 107.0492 C7H7O+ 1 107.0491 0.63 107.0856 C8H11+ 1 107.0855 0.63 109.0649 C7H9O+ 1 109.0648 0.77 109.1012 C8H13+ 1 109.1012 0.21 117.0699 C9H9+ 1 117.0699 0.41 119.0856 C9H11+ 1 119.0855 0.8 121.0648 C8H9O+ 1 121.0648 0.42 121.1012 C9H13+ 1 121.1012 0.23 123.0806 C8H11O+ 1 123.0804 0.93 128.0623 C10H8+ 1 128.0621 1.84 129.0699 C10H9+ 1 129.0699 0.52 131.0856 C10H11+ 1 131.0855 0.48 133.0648 C9H9O+ 1 133.0648 0.39 133.1013 C10H13+ 1 133.1012 0.79 135.0805 C9H11O+ 1 135.0804 0.36 141.0698 C11H9+ 1 141.0699 -0.37 143.0856 C11H11+ 1 143.0855 0.48 145.0649 C10H9O+ 1 145.0648 0.74 145.1012 C11H13+ 1 145.1012 0.26 147.0805 C10H11O+ 1 147.0804 0.62 148.0882 C10H12O+ 1 148.0883 -0.16 149.0962 C10H13O+ 1 149.0961 0.69 155.0855 C12H11+ 1 155.0855 0.08 156.0934 C12H12+ 1 156.0934 0.1 157.0649 C11H9O+ 1 157.0648 0.66 157.1013 C12H13+ 1 157.1012 0.8 159.0805 C11H11O+ 1 159.0804 0.41 159.1168 C12H15+ 1 159.1168 0.07 161.0962 C11H13O+ 1 161.0961 0.83 165.0699 C13H9+ 1 165.0699 0.37 166.0778 C13H10+ 1 166.0777 0.76 167.0856 C13H11+ 1 167.0855 0.69 168.0935 C13H12+ 1 168.0934 1.16 169.1012 C13H13+ 1 169.1012 0.36 171.0806 C12H11O+ 1 171.0804 0.81 171.1169 C13H15+ 1 171.1168 0.67 173.0963 C12H13O+ 1 173.0961 1.28 178.0779 C14H10+ 1 178.0777 1.37 179.0856 C14H11+ 1 179.0855 0.45 180.0937 C14H12+ 1 180.0934 1.74 181.1012 C14H13+ 1 181.1012 0.4 183.0805 C13H11O+ 1 183.0804 0.06 183.117 C14H15+ 1 183.1168 0.85 184.0884 C13H12O+ 1 184.0883 0.66 185.0963 C13H13O+ 1 185.0961 1.01 185.1325 C14H17+ 1 185.1325 0.22 186.1042 C13H14O+ 1 186.1039 1.76 187.1119 C13H15O+ 1 187.1117 0.63 189.1275 C13H17O+ 1 189.1274 0.34 192.0932 C15H12+ 1 192.0934 -1.01 193.1013 C15H13+ 1 193.1012 0.59 194.109 C15H14+ 1 194.109 0.14 195.117 C15H15+ 1 195.1168 1.02 196.088 C14H12O+ 1 196.0883 -1.41 196.1248 C15H16+ 1 196.1247 0.72 197.0962 C14H13O+ 1 197.0961 0.78 197.1326 C15H17+ 1 197.1325 0.74 198.104 C14H14O+ 1 198.1039 0.42 199.1119 C14H15O+ 1 199.1117 0.59 200.1196 C14H16O+ 1 200.1196 -0.08 205.1014 C16H13+ 1 205.1012 1.18 206.1091 C16H14+ 1 206.109 0.45 207.117 C16H15+ 1 207.1168 1.06 209.1326 C16H17+ 1 209.1325 0.81 210.1046 C15H14O+ 1 210.1039 3.26 211.1118 C15H15O+ 1 211.1117 0.45 211.1483 C16H19+ 1 211.1481 0.78 212.1197 C15H16O+ 1 212.1196 0.4 213.1273 C15H17O+ 1 213.1274 -0.22 214.1353 C15H18O+ 1 214.1352 0.59 215.1431 C15H19O+ 1 215.143 0.47 220.1247 C17H16+ 1 220.1247 0.4 223.1122 C16H15O+ 1 223.1117 2.01 223.1483 C17H19+ 1 223.1481 0.74 224.1199 C16H16O+ 1 224.1196 1.41 225.1275 C16H17O+ 1 225.1274 0.68 225.1637 C17H21+ 1 225.1638 -0.24 227.1431 C16H19O+ 1 227.143 0.39 228.1517 C16H20O+ 1 228.1509 3.82 233.1323 C18H17+ 1 233.1325 -0.83 235.1482 C18H19+ 1 235.1481 0.52 238.1353 C17H18O+ 1 238.1352 0.49 242.1301 C16H18O2+ 1 242.1301 -0.01 243.1743 C17H23O+ 1 243.1743 -0.09 253.1588 C18H21O+ 1 253.1587 0.62 271.1694 C18H23O2+ 1 271.1693 0.52 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 55.0545 493618.9 1 67.0543 1257593.9 3 69.07 477913.3 1 79.0543 1292078.9 3 81.0699 1613012.8 4 83.0492 6625531.5 20 85.0648 508912.9 1 91.0543 1752163.9 5 93.0699 1605280.2 4 95.0856 1275394.5 3 97.0649 487889.2 1 105.0699 2374857.2 7 107.0492 5065510.5 15 107.0856 2142533.8 6 109.0649 1094317.9 3 109.1012 691580.6 2 117.0699 1404994.1 4 119.0856 1444325.1 4 121.0648 2567083.2 7 121.1012 416514.3 1 123.0806 341790.6 1 128.0623 416691 1 129.0699 1712523.9 5 131.0856 2618201 8 133.0648 5277502 16 133.1013 1377906.9 4 135.0805 1558952.6 4 141.0698 2082928.4 6 143.0856 3343907.5 10 145.0649 1677935.2 5 145.1012 4141166.2 12 147.0805 2152646.8 6 148.0882 978890.1 2 149.0962 374995.6 1 155.0855 2422786.5 7 156.0934 342110.6 1 157.0649 4713071 14 157.1013 1582649.6 4 159.0805 6790624 20 159.1168 645257.4 1 161.0962 1550965.2 4 165.0699 1023445.2 3 166.0778 739395 2 167.0856 2249928.5 6 168.0935 422042.6 1 169.1012 3343907.8 10 171.0806 1770548.6 5 171.1169 2040556.4 6 173.0963 1705692.4 5 178.0779 1059697 3 179.0856 3498008.2 10 180.0937 601812.3 1 181.1012 2259684 6 183.0805 1585444.2 4 183.117 3200414 9 184.0884 1333619 4 185.0963 3068061.5 9 185.1325 424152.9 1 186.1042 917385.4 2 187.1119 1942245.4 5 189.1275 1871009.2 5 192.0932 622929.2 1 193.1013 2757956.8 8 194.109 509963.6 1 195.117 3040054 9 196.088 468989.1 1 196.1248 394668.5 1 197.0962 7066287.5 21 197.1326 1243393.2 3 198.104 3734223.5 11 199.1119 26707498 81 200.1196 2080219.2 6 205.1014 623869.1 1 206.1091 434828.7 1 207.117 1959307.9 5 209.1326 2420753 7 210.1046 550215.4 1 211.1118 5354470.5 16 211.1483 1916632.5 5 212.1197 2203921.5 6 213.1273 1395703.9 4 214.1353 4561638.5 13 215.1431 786429.9 2 220.1247 1314835.1 4 223.1122 413532.4 1 223.1483 587415.3 1 224.1199 1862554.4 5 225.1275 4725279.5 14 225.1637 999003.8 3 227.1431 10727225 32 228.1517 580968.3 1 233.1323 354478.8 1 235.1482 4101386.2 12 238.1353 3538947 10 242.1301 384592.5 1 243.1743 922385.9 2 253.1588 35006552 107 271.1694 326499712 999 //