ACCESSION: MSBNK-LCSB-LU072701
RECORD_TITLE: Megestrol acetate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 727
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9684
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9681
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Megestrol acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₂O₄
CH$EXACT_MASS: 384.2301
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.444 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8861059.4375
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 2.99.2

PK$SPLASH: splash10-002r-0029000000-380d80b3e09538f6dec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0647 C6H9O+ 1 97.0648 -0.95
  99.0805 C6H11O+ 1 99.0804 0.28
  121.0646 C8H9O+ 1 121.0648 -1.38
  135.0804 C9H11O+ 1 135.0804 -0.18
  149.096 C10H13O+ 1 149.0961 -0.74
  151.1117 C10H15O+ 1 151.1117 -0.18
  161.0962 C11H13O+ 1 161.0961 0.59
  169.1012 C13H13+ 1 169.1012 0.37
  171.1169 C13H15+ 1 171.1168 0.22
  173.0958 C12H13O+ 1 173.0961 -1.46
  175.1116 C12H15O+ 1 175.1117 -0.8
  177.127 C12H17O+ 1 177.1274 -2.05
  183.1172 C14H15+ 1 183.1168 1.89
  187.1118 C13H15O+ 1 187.1117 0.25
  189.1276 C13H17O+ 1 189.1274 1.02
  201.1281 C14H17O+ 1 201.1274 3.28
  209.1331 C16H17+ 1 209.1325 2.8
  211.1479 C16H19+ 1 211.1481 -1.3
  215.1429 C15H19O+ 1 215.143 -0.7
  223.1483 C17H19+ 1 223.1481 0.66
  224.1559 C17H20+ 1 224.156 -0.07
  225.1638 C17H21+ 1 225.1638 -0.11
  229.1586 C16H21O+ 1 229.1587 -0.3
  231.1383 C15H19O2+ 1 231.138 1.64
  235.1483 C18H19+ 1 235.1481 0.6
  237.164 C18H21+ 1 237.1638 0.77
  239.1429 C17H19O+ 1 239.143 -0.56
  241.1584 C17H21O+ 1 241.1587 -1.26
  243.1746 C17H23O+ 1 243.1743 0.86
  247.1481 C19H19+ 1 247.1481 -0.09
  249.1642 C19H21+ 1 249.1638 1.61
  253.1593 C18H21O+ 1 253.1587 2.43
  255.1744 C18H23O+ 1 255.1743 0.24
  263.1795 C20H23+ 1 263.1794 0.24
  265.1605 C19H21O+ 1 265.1587 6.75
  265.1951 C20H25+ 1 265.1951 0.04
  267.1743 C19H23O+ 1 267.1743 -0.11
  281.1898 C20H25O+ 1 281.19 -0.73
  282.1978 C20H26O+ 1 282.1978 0.1
  283.2058 C20H27O+ 1 283.2056 0.71
  289.1955 C22H25+ 1 289.1951 1.39
  307.2056 C22H27O+ 1 307.2056 0.01
  325.2162 C22H29O2+ 1 325.2162 0.08
  385.2375 C24H33O4+ 1 385.2373 0.35
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  97.0647 4023.5 1
  99.0805 3399.4 1
  121.0646 4762.7 1
  135.0804 3896.2 1
  149.096 5305.7 2
  151.1117 8950.3 3
  161.0962 5444.3 2
  169.1012 9049.1 3
  171.1169 5086.4 2
  173.0958 7440 3
  175.1116 12000.7 4
  177.127 3314.7 1
  183.1172 5294.8 2
  187.1118 19727.2 8
  189.1276 7086.7 2
  201.1281 3133.4 1
  209.1331 4852.1 1
  211.1479 4744 1
  215.1429 4731.9 1
  223.1483 27827.7 11
  224.1559 24290 9
  225.1638 23954.1 9
  229.1586 4560.4 1
  231.1383 3602.9 1
  235.1483 2887.7 1
  237.164 7780.8 3
  239.1429 6361.4 2
  241.1584 20038.5 8
  243.1746 9449.6 3
  247.1481 15796.6 6
  249.1642 27558.5 11
  253.1593 3655.2 1
  255.1744 94224.8 38
  263.1795 27899.2 11
  265.1605 12845 5
  265.1951 214773.9 88
  267.1743 515170.8 211
  281.1898 31406.6 12
  282.1978 48279.6 19
  283.2058 60685 24
  289.1955 26638.9 10
  307.2056 114058.4 46
  325.2162 1403173.8 575
  385.2375 2437344.8 999
//