ACCESSION: MSBNK-Athens_Univ-AU281402
RECORD_TITLE: Megestrol-17-acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2814

CH$NAME: Megestrol-17-acetate
CH$NAME: Megestrol acetate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₂O₄
CH$EXACT_MASS: 384.2300595
CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
CH$LINK: CAS 595-33-5
CH$LINK: KEGG C08151
CH$LINK: LIPIDMAPS LMST02030118
CH$LINK: PUBCHEM CID:11683
CH$LINK: INCHIKEY RQZAXGRLVPAYTJ-GQFGMJRRSA-N
CH$LINK: CHEMSPIDER 11192
CH$LINK: COMPTOX DTXSID9040683

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 385.2384
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00or-0097000000-3189a594eb260c2e4ad2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0641 C8H9O+ 1 121.0648 -5.73
  133.1006 C10H13+ 1 133.1012 -4.14
  145.1002 C11H13+ 1 145.1012 -6.63
  147.1167 C11H15+ 1 147.1168 -1.1
  149.0945 C10H13O+ 1 149.0961 -10.62
  151.1111 C10H15O+ 1 151.1117 -4.39
  159.1159 C12H15+ 1 159.1168 -5.95
  161.0951 C11H13O+ 1 161.0961 -6.45
  169.1004 C13H13+ 1 169.1012 -4.43
  171.1161 C13H15+ 1 171.1168 -4.41
  173.0952 C12H13O+ 1 173.0961 -5.07
  175.1107 C12H15O+ 1 175.1117 -5.69
  177.1261 C12H17O+ 1 177.1274 -7.48
  183.1161 C14H15+ 1 183.1168 -4.18
  187.1109 C13H15O+ 1 187.1117 -4.34
  188.1142 C12[13]CH15O+ 1 188.1156 -7.74
  189.1268 C13H17O+ 1 189.1274 -3.1
  197.1318 C15H17+ 1 197.1325 -3.63
  199.1469 C15H19+ 1 199.1481 -6.12
  201.1269 C14H17O+ 1 201.1274 -2.35
  209.1314 C16H17+ 1 209.1325 -5.03
  211.1472 C16H19+ 1 211.1481 -4.62
  215.1427 C15H19O+ 1 215.143 -1.46
  223.1476 C17H19+ 1 223.1481 -2.14
  224.1555 C17H20+ 1 224.156 -1.94
  225.1624 C17H21+ 1 225.1638 -6.02
  226.1659 C16[13]CH21+ 1 226.1677 -7.76
  229.1583 C16H21O+ 1 229.1587 -1.59
  237.163 C18H21+ 1 237.1638 -3.11
  239.1426 C17H19O+ 1 239.143 -1.77
  241.1581 C17H21O+ 1 241.1587 -2.42
  242.1617 C16[13]CH21O+ 1 242.1626 -3.53
  243.174 C17H23O+ 1 243.1743 -1.23
  247.1474 C19H19+ 1 247.1481 -2.79
  249.1635 C19H21+ 1 249.1638 -1.23
  250.1675 C18[13]CH21+ 1 250.1677 -0.6
  253.1588 C18H21O+ 1 253.1587 0.61
  255.1742 C18H23O+ 1 255.1743 -0.36
  256.1776 C17[13]CH23O+ 1 256.1782 -2.69
  263.179 C20H23+ 1 263.1794 -1.64
  264.1853 C20H24+ 1 264.1873 -7.43
  265.1586 C19H21O+ 1 265.1587 -0.51
  265.195 C20H25+ 1 265.1951 -0.17
  266.1981 C19[13]CH25+ 1 266.199 -3.34
  267.1745 C19H23O+ 1 267.1743 0.53
  268.1777 C18[13]CH23O+ 1 268.1782 -1.85
  269.1808 C17[13]C2H23O+ 1 269.1816 -3.02
  281.19 C20H25O+ 1 281.19 0.08
  282.1978 C20H26O+ 1 282.1978 0.03
  283.2048 C20H27O+ 1 283.2056 -3.15
  284.2085 C19[13]CH27O+ 1 284.2095 -3.83
  289.1948 C22H25+ 1 289.1951 -1.11
  307.2057 C22H27O+ 1 307.2056 0.3
  308.2089 C21[13]CH27O+ 1 308.2095 -2.19
  325.2166 C22H29O2+ 1 325.2162 1.25
  326.2201 C21[13]CH29O2+ 1 326.2201 0.07
  327.2226 C20[13]C2H29O2+ 1 327.2235 -2.53
  385.2381 C24H33O4+ 1 385.2373 1.93
  386.2413 C23[13]CH33O4+ 1 386.2412 0.12
  387.2437 C22[13]C2H33O4+ 1 387.2446 -2.36
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  121.0641 6732 5
  133.1006 13592 10
  145.1002 8504 6
  147.1167 6280 5
  149.0945 6792 5
  151.1111 10708 8
  159.1159 7088 5
  161.0951 21316 17
  169.1004 15040 12
  171.1161 8356 6
  173.0952 12744 10
  175.1107 42688 34
  177.1261 6836 5
  183.1161 20924 16
  187.1109 49076 39
  188.1142 8284 6
  189.1268 20024 16
  197.1318 7932 6
  199.1469 7128 5
  201.1269 8156 6
  209.1314 15532 12
  211.1472 17308 13
  215.1427 14828 11
  223.1476 48264 38
  224.1555 196200 157
  225.1624 96540 77
  226.1659 14936 11
  229.1583 7628 6
  237.163 15912 12
  239.1426 10484 8
  241.1581 48752 39
  242.1617 8600 6
  243.174 19116 15
  247.1474 11336 9
  249.1635 45016 36
  250.1675 10144 8
  253.1588 9492 7
  255.1742 114112 91
  256.1776 22444 18
  263.179 26420 21
  264.1853 12820 10
  265.1586 18256 14
  265.195 221936 178
  266.1981 45368 36
  267.1745 938120 752
  268.1777 155024 124
  269.1808 12380 9
  281.19 76440 61
  282.1978 205716 165
  283.2048 144772 116
  284.2085 26480 21
  289.1948 20892 16
  307.2057 120524 96
  308.2089 29088 23
  325.2166 1244716 999
  326.2201 226176 181
  327.2226 20484 16
  385.2381 494076 396
  386.2413 114040 91
  387.2437 14008 11
//