MassBank Record: SM874801



 Hydrocortisonacetate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM874801
RECORD_TITLE: Hydrocortisonacetate; 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 8748

CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H32O6 CH$EXACT_MASS: 404.21989 CH$SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 CH$LINK: CAS 50-03-3 CH$LINK: CHEBI 17609 CH$LINK: KEGG D00165 CH$LINK: LIPIDMAPS LMST02030093 CH$LINK: PUBCHEM CID:5744 CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N CH$LINK: CHEMSPIDER 5542
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.838 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 405.2272 MS$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: splash10-0a4i-1952400000-d603eddb030c054321a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.42 55.0545 C4H7+ 1 55.0542 4.37 57.0338 C3H5O+ 1 57.0335 4.57 59.0493 C3H7O+ 1 59.0491 2.25 61.0286 C2H5O2+ 1 61.0284 2.74 67.0543 C5H7+ 1 67.0542 0.73 69.0335 C4H5O+ 1 69.0335 0.19 69.07 C5H9+ 1 69.0699 1.06 71.0492 C4H7O+ 1 71.0491 0.77 77.0386 C6H5+ 1 77.0386 0.62 79.0542 C6H7+ 1 79.0542 0.14 81.0335 C5H5O+ 1 81.0335 -0.09 81.0699 C6H9+ 1 81.0699 0.09 83.0491 C5H7O+ 1 83.0491 -0.58 85.0649 C5H9O+ 1 85.0648 1.04 87.044 C4H7O2+ 1 87.0441 -0.29 91.0541 C7H7+ 1 91.0542 -0.93 93.0699 C7H9+ 1 93.0699 -0.04 95.0491 C6H7O+ 1 95.0491 -0.93 95.0855 C7H11+ 1 95.0855 -0.29 97.0648 C6H9O+ 1 97.0648 -0.13 99.0441 C5H7O2+ 1 99.0441 0.18 101.0233 C4H5O3+ 1 101.0233 -0.2 103.0389 C4H7O3+ 1 103.039 -0.79 105.0699 C8H9+ 1 105.0699 -0.24 107.0491 C7H7O+ 1 107.0491 -0.72 107.0855 C8H11+ 1 107.0855 -0.09 109.0648 C7H9O+ 1 109.0648 -0.14 109.1012 C8H13+ 1 109.1012 0.07 111.0442 C6H7O2+ 1 111.0441 0.91 111.0804 C7H11O+ 1 111.0804 -0.74 115.0543 C9H7+ 1 115.0542 0.4 116.0618 C9H8+ 1 116.0621 -2.42 117.0699 C9H9+ 1 117.0699 0.28 119.0855 C9H11+ 1 119.0855 -0.1 121.0648 C8H9O+ 1 121.0648 -0.21 121.1011 C9H13+ 1 121.1012 -0.52 123.0804 C8H11O+ 1 123.0804 -0.19 125.0595 C7H9O2+ 1 125.0597 -1.57 125.0958 C8H13O+ 1 125.0961 -2.12 128.062 C10H8+ 1 128.0621 -0.19 129.0699 C10H9+ 1 129.0699 0.05 130.078 C10H10+ 1 130.0777 2.61 131.0855 C10H11+ 1 131.0855 -0.1 133.0648 C9H9O+ 1 133.0648 -0.06 133.1011 C10H13+ 1 133.1012 -0.35 135.0804 C9H11O+ 1 135.0804 -0.43 135.1167 C10H15+ 1 135.1168 -0.71 137.0596 C8H9O2+ 1 137.0597 -0.97 137.096 C9H13O+ 1 137.0961 -0.47 139.0752 C8H11O2+ 1 139.0754 -1.35 141.0696 C11H9+ 1 141.0699 -1.67 142.0776 C11H10+ 1 142.0777 -0.85 143.0855 C11H11+ 1 143.0855 0.06 144.0932 C11H12+ 1 144.0934 -0.74 145.0649 C10H9O+ 1 145.0648 0.43 145.1011 C11H13+ 1 145.1012 -0.37 146.1089 C11H14+ 1 146.109 -0.51 147.0803 C10H11O+ 1 147.0804 -0.63 147.1167 C11H15+ 1 147.1168 -0.79 149.0961 C10H13O+ 1 149.0961 0.18 149.1321 C11H17+ 1 149.1325 -2.23 151.0754 C9H11O2+ 1 151.0754 0.5 151.1116 C10H15O+ 1 151.1117 -0.86 153.07 C12H9+ 1 153.0699 0.73 153.0911 C9H13O2+ 1 153.091 0.75 154.0777 C12H10+ 1 154.0777 -0.14 155.0855 C12H11+ 1 155.0855 -0.12 156.0933 C12H12+ 1 156.0934 -0.09 157.1012 C12H13+ 1 157.1012 0.12 158.0725 C11H10O+ 1 158.0726 -0.67 159.0804 C11H11O+ 1 159.0804 -0.07 159.1168 C12H15+ 1 159.1168 -0.12 160.1248 C12H16+ 1 160.1247 0.66 161.0961 C11H13O+ 1 161.0961 -0.02 161.1327 C12H17+ 1 161.1325 1.34 163.1117 C11H15O+ 1 163.1117 -0.44 165.0698 C13H9+ 1 165.0699 -0.64 165.0908 C10H13O2+ 1 165.091 -1.17 166.0777 C13H10+ 1 166.0777 0.21 167.0855 C13H11+ 1 167.0855 -0.14 168.0932 C13H12+ 1 168.0934 -0.75 169.1011 C13H13+ 1 169.1012 -0.27 171.0805 C12H11O+ 1 171.0804 0.45 171.1168 C13H15+ 1 171.1168 -0.22 172.1244 C13H16+ 1 172.1247 -1.62 173.096 C12H13O+ 1 173.0961 -0.3 173.1325 C13H17+ 1 173.1325 0 175.1117 C12H15O+ 1 175.1117 -0.17 177.0908 C11H13O2+ 1 177.091 -1.37 177.1273 C12H17O+ 1 177.1274 -0.65 179.0855 C14H11+ 1 179.0855 -0.06 179.1061 C11H15O2+ 1 179.1067 -3.02 180.093 C14H12+ 1 180.0934 -1.82 181.1011 C14H13+ 1 181.1012 -0.61 182.1089 C14H14+ 1 182.109 -0.76 183.1168 C14H15+ 1 183.1168 -0.07 184.1248 C14H16+ 1 184.1247 0.7 185.0961 C13H13O+ 1 185.0961 0.18 185.1325 C14H17+ 1 185.1325 -0.11 187.1117 C13H15O+ 1 187.1117 -0.02 187.1479 C14H19+ 1 187.1481 -1.13 189.1274 C13H17O+ 1 189.1274 -0.15 191.1431 C13H19O+ 1 191.143 0.06 192.0934 C15H12+ 1 192.0934 0.18 193.101 C15H13+ 1 193.1012 -0.83 193.1227 C12H17O2+ 1 193.1223 2.2 194.109 C15H14+ 1 194.109 0.06 195.1169 C15H15+ 1 195.1168 0.32 196.1247 C15H16+ 1 196.1247 0.26 197.0962 C14H13O+ 1 197.0961 0.47 197.1324 C15H17+ 1 197.1325 -0.42 198.1039 C14H14O+ 1 198.1039 -0.12 199.1117 C14H15O+ 1 199.1117 -0.1 199.1478 C15H19+ 1 199.1481 -1.44 201.1275 C14H17O+ 1 201.1274 0.33 201.1633 C15H21+ 1 201.1638 -2.14 203.0855 C16H11+ 1 203.0855 0.01 203.1064 C13H15O2+ 1 203.1067 -1.25 203.1433 C14H19O+ 1 203.143 1.12 205.1011 C16H13+ 1 205.1012 -0.31 205.1224 C13H17O2+ 1 205.1223 0.45 206.1093 C16H14+ 1 206.109 1.41 207.1168 C16H15+ 1 207.1168 -0.34 208.1244 C16H16+ 1 208.1247 -1.34 209.0958 C15H13O+ 1 209.0961 -1.2 209.1324 C16H17+ 1 209.1325 -0.29 211.1118 C15H15O+ 1 211.1117 0.09 211.148 C16H19+ 1 211.1481 -0.53 212.1192 C15H16O+ 1 212.1196 -1.83 213.1273 C15H17O+ 1 213.1274 -0.36 213.1637 C16H21+ 1 213.1638 -0.19 215.1071 C14H15O2+ 1 215.1067 2.14 215.1428 C15H19O+ 1 215.143 -1.09 217.1224 C14H17O2+ 1 217.1223 0.35 217.1586 C15H21O+ 1 217.1587 -0.47 218.1094 C17H14+ 1 218.109 1.68 219.1169 C17H15+ 1 219.1168 0.51 219.1381 C14H19O2+ 1 219.138 0.88 220.1242 C17H16+ 1 220.1247 -1.96 221.0961 C16H13O+ 1 221.0961 -0.17 221.1323 C17H17+ 1 221.1325 -0.62 223.112 C16H15O+ 1 223.1117 1.25 223.1481 C17H19+ 1 223.1481 -0.15 224.1186 C16H16O+ 1 224.1196 -4.45 225.1273 C16H17O+ 1 225.1274 -0.47 225.1638 C17H21+ 1 225.1638 0.17 226.1348 C16H18O+ 1 226.1352 -1.73 227.143 C16H19O+ 1 227.143 -0.22 228.1512 C16H20O+ 1 228.1509 1.61 229.1231 C15H17O2+ 1 229.1223 3.47 229.1587 C16H21O+ 1 229.1587 0.23 231.1168 C18H15+ 1 231.1168 -0.16 231.1386 C15H19O2+ 1 231.138 2.76 232.1249 C18H16+ 1 232.1247 1.18 233.1321 C18H17+ 1 233.1325 -1.55 235.1118 C17H15O+ 1 235.1117 0.3 235.1481 C18H19+ 1 235.1481 0.07 237.1274 C17H17O+ 1 237.1274 0.02 237.1638 C18H21+ 1 237.1638 0.05 239.1065 C16H15O2+ 1 239.1067 -0.79 239.143 C17H19O+ 1 239.143 -0.25 239.1793 C18H23+ 1 239.1794 -0.41 241.1586 C17H21O+ 1 241.1587 -0.39 242.1664 C17H22O+ 1 242.1665 -0.43 243.1381 C16H19O2+ 1 243.138 0.45 243.1747 C17H23O+ 1 243.1743 1.67 245.133 C19H17+ 1 245.1325 2.03 245.1537 C16H21O2+ 1 245.1536 0.37 247.1482 C19H19+ 1 247.1481 0.34 248.1191 C18H16O+ 1 248.1196 -1.88 248.1558 C19H20+ 1 248.156 -0.56 249.1277 C18H17O+ 1 249.1274 1.39 249.1637 C19H21+ 1 249.1638 -0.48 250.1718 C19H22+ 1 250.1716 0.77 251.1303 C17H17NO+ 1 251.1305 -0.69 251.1429 C18H19O+ 1 251.143 -0.64 251.1793 C19H23+ 1 251.1794 -0.61 252.1513 C18H20O+ 1 252.1509 1.75 253.1221 C17H17O2+ 1 253.1223 -0.98 253.1587 C18H21O+ 1 253.1587 0.02 255.137 C17H19O2+ 1 255.138 -3.68 257.1529 C17H21O2+ 1 257.1536 -2.71 258.1406 C20H18+ 1 258.1403 1.2 261.1266 C19H17O+ 1 261.1274 -3.21 263.143 C19H19O+ 1 263.143 -0.13 263.1791 C20H23+ 1 263.1794 -1.09 265.1587 C19H21O+ 1 265.1587 0.03 266.1663 C19H22O+ 1 266.1665 -0.7 267.1374 C18H19O2+ 1 267.138 -2.07 267.1743 C19H23O+ 1 267.1743 -0.05 268.1827 C19H24O+ 1 268.1822 1.97 269.1536 C18H21O2+ 1 269.1536 -0.2 269.19 C19H25O+ 1 269.19 0 273.1495 C17H21O3+ 1 273.1485 3.49 273.1629 C21H21+ 1 273.1638 -3.09 276.1506 C20H20O+ 1 276.1509 -0.81 279.1742 C20H23O+ 1 279.1743 -0.47 281.1536 C19H21O2+ 1 281.1536 -0.18 281.19 C20H25O+ 1 281.19 0.01 285.1484 C18H21O3+ 1 285.1485 -0.5 285.185 C19H25O2+ 1 285.1849 0.43 286.1924 C19H26O2+ 1 286.1927 -1.31 287.2004 C19H27O2+ 1 287.2006 -0.7 291.1743 C21H23O+ 1 291.1743 -0.24 294.1615 C20H22O2+ 1 294.1614 0.31 297.1848 C20H25O2+ 1 297.1849 -0.21 299.1635 C19H23O3+ 1 299.1642 -2.09 299.2005 C20H27O2+ 1 299.2006 -0.18 309.1849 C21H25O2+ 1 309.1849 -0.13 312.1712 C20H24O3+ 1 312.172 -2.55 315.1952 C20H27O3+ 1 315.1955 -0.88 317.2102 C20H29O3+ 1 317.2111 -2.87 327.1955 C21H27O3+ 1 327.1955 -0.03 345.2061 C21H29O4+ 1 345.206 0.31 369.2063 C23H29O4+ 1 369.206 0.72 387.2167 C23H31O5+ 1 387.2166 0.34 405.2272 C23H33O6+ 1 405.2272 0.13 PK$NUM_PEAK: 218 PK$PEAK: m/z int. rel.int. 55.018 40018 1 55.0545 46798.7 1 57.0338 38058.4 1 59.0493 56472.7 2 61.0286 292520.3 12 67.0543 326237.8 13 69.0335 131555.3 5 69.07 191362.8 8 71.0492 178206.7 7 77.0386 29634.4 1 79.0542 413858.8 17 81.0335 43964 1 81.0699 638832.8 26 83.0491 693523.8 29 85.0649 41201.8 1 87.044 37022.4 1 91.0541 596108.9 24 93.0699 898938.6 37 95.0491 258531.6 10 95.0855 669357.2 27 97.0648 3126273.5 130 99.0441 576391.8 24 101.0233 1065862.2 44 103.0389 193951.5 8 105.0699 1281399 53 107.0491 242242.5 10 107.0855 779830.2 32 109.0648 1595761.2 66 109.1012 193933.8 8 111.0442 58385 2 111.0804 134042.2 5 115.0543 124995.4 5 116.0618 36967 1 117.0699 372319 15 119.0855 2530692.8 105 121.0648 5006448 209 121.1011 332675.2 13 123.0804 1664186 69 125.0595 102375 4 125.0958 24887.2 1 128.062 104696.2 4 129.0699 566641.2 23 130.078 30779.5 1 131.0855 1241876.5 51 133.0648 440409.6 18 133.1011 758795.2 31 135.0804 1180423 49 135.1167 177120.9 7 137.0596 103490.7 4 137.096 257669.5 10 139.0752 40085.4 1 141.0696 372055.9 15 142.0776 189700.8 7 143.0855 1324851.9 55 144.0932 123659.6 5 145.0649 226778.1 9 145.1011 1570789.6 65 146.1089 43766.7 1 147.0803 922358.1 38 147.1167 616134.9 25 149.0961 536166.6 22 149.1321 63731.1 2 151.0754 263374.8 11 151.1116 44036.4 1 153.07 28599.8 1 153.0911 107464 4 154.0777 174691 7 155.0855 862327.4 36 156.0933 57879.6 2 157.1012 1522587.2 63 158.0725 40616.4 1 159.0804 728083.5 30 159.1168 1232185.5 51 160.1248 27085.8 1 161.0961 765639.8 32 161.1327 213708.3 8 163.1117 1561593.5 65 165.0698 123739.2 5 165.0908 51705.3 2 166.0777 55120.2 2 167.0855 425786.8 17 168.0932 147330.5 6 169.1011 1450056.6 60 171.0805 343534.5 14 171.1168 970732.6 40 172.1244 32359.8 1 173.096 1005108.4 42 173.1325 331829.2 13 175.1117 742558.9 31 177.0908 62008.7 2 177.1273 144362.8 6 179.0855 205597.6 8 179.1061 52876 2 180.093 41535.4 1 181.1011 589460.2 24 182.1089 123380.1 5 183.1168 1141389.2 47 184.1248 34328.9 1 185.0961 595797.9 24 185.1325 995203.5 41 187.1117 1260963.5 52 187.1479 168664.8 7 189.1274 475559.2 19 191.1431 25093.3 1 192.0934 115249.8 4 193.101 324081.1 13 193.1227 43887.6 1 194.109 134312.5 5 195.1169 683302.9 28 196.1247 62777.2 2 197.0962 297515.8 12 197.1324 592429.1 24 198.1039 111043.7 4 199.1117 621356 25 199.1478 404790.6 16 201.1275 565373.6 23 201.1633 37955.4 1 203.0855 32486.5 1 203.1064 133769.3 5 203.1433 168749.9 7 205.1011 96314.7 4 205.1224 130606.6 5 206.1093 42340 1 207.1168 513974.6 21 208.1244 113359.4 4 209.0958 132964.5 5 209.1324 746195.6 31 211.1118 613939.2 25 211.148 341345.8 14 212.1192 45478.8 1 213.1273 937492.8 39 213.1637 145603.6 6 215.1071 93343.4 3 215.1428 205370.7 8 217.1224 106841.8 4 217.1586 39939.7 1 218.1094 43368.9 1 219.1169 123158.2 5 219.1381 46346.3 1 220.1242 93316 3 221.0961 101052 4 221.1323 508011.3 21 223.112 269078.6 11 223.1481 854132.1 35 224.1186 37037.8 1 225.1273 930512.8 38 225.1638 222791.1 9 226.1348 200904.3 8 227.143 654335.2 27 228.1512 42246.8 1 229.1231 31400.1 1 229.1587 310011.7 12 231.1168 103228.5 4 231.1386 217583.1 9 232.1249 54216 2 233.1321 354191.6 14 235.1118 99455.9 4 235.1481 204849.3 8 237.1274 215604.1 9 237.1638 108060.2 4 239.1065 125666.2 5 239.143 1359364.1 56 239.1793 115386.9 4 241.1586 3386347.5 141 242.1664 55449.4 2 243.1381 117666.5 4 243.1747 176945.1 7 245.133 37882.7 1 245.1537 119601.9 5 247.1482 181725.7 7 248.1191 28601 1 248.1558 97598 4 249.1277 208995.3 8 249.1637 522902.9 21 250.1718 38124.1 1 251.1303 51758.6 2 251.1429 883828.4 36 251.1793 166009.7 6 252.1513 62975.4 2 253.1221 48020 2 253.1587 368768.5 15 255.137 36732.4 1 257.1529 40560.1 1 258.1406 57002.1 2 261.1266 34134.1 1 263.143 314644.3 13 263.1791 436065.8 18 265.1587 305602.1 12 266.1663 196818.5 8 267.1374 187851.3 7 267.1743 1707879.6 71 268.1827 181486.3 7 269.1536 207678.5 8 269.19 514248.2 21 273.1495 49670.4 2 273.1629 225173.2 9 276.1506 48197 2 279.1742 182375.7 7 281.1536 575185.9 24 281.19 1171372.2 48 285.1484 31876 1 285.185 330188.7 13 286.1924 95882.1 4 287.2004 179723.7 7 291.1743 1567502 65 294.1615 106042 4 297.1848 282130.1 11 299.1635 55212.9 2 299.2005 441319.3 18 309.1849 4851925.5 202 312.1712 56745 2 315.1952 99422.4 4 317.2102 34456.8 1 327.1955 4938088.5 206 345.2061 950286.5 39 369.2063 772171.1 32 387.2167 545699.8 22 405.2272 23883320 999 //