ACCESSION: MSBNK-LCSB-LU034301
RECORD_TITLE: Melengestrol 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 343
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9789
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9786
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Melengestrol acetate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₃₂O₄
CH$EXACT_MASS: 396.2301
CH$SMILES: CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
CH$LINK: CAS 5633-18-1
CH$LINK: CHEBI 34831
CH$LINK: KEGG D04900
CH$LINK: PUBCHEM CID:250948
CH$LINK: INCHIKEY UDKABVSQKJNZBH-DWNQPYOZSA-N
CH$LINK: CHEMSPIDER 219803

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 18.605 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 397.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4239220.625
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$SPLASH: splash10-000b-0029000000-c241dc192f87499aa821
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.0964 C9H13O+ 1 137.0961 1.98
  145.1013 C11H13+ 1 145.1012 0.68
  157.1012 C12H13+ 1 157.1012 -0.14
  163.1116 C11H15O+ 1 163.1117 -0.81
  168.0421 C8H8O4+ 1 168.0417 2.09
  175.1119 C12H15O+ 1 175.1117 0.74
  185.0958 C13H13O+ 1 185.0961 -1.52
  185.1323 C14H17+ 1 185.1325 -1.15
  187.1119 C13H15O+ 1 187.1117 0.66
  199.1121 C14H15O+ 1 199.1117 1.81
  221.1322 C17H17+ 1 221.1325 -1.21
  223.1487 C17H19+ 1 223.1481 2.75
  227.1435 C16H19O+ 1 227.143 1.89
  235.1476 C18H19+ 1 235.1481 -2.12
  237.1639 C18H21+ 1 237.1638 0.64
  253.1588 C18H21O+ 1 253.1587 0.61
  261.1637 C20H21+ 1 261.1638 -0.17
  262.1715 C20H22+ 1 262.1716 -0.32
  265.1594 C19H21O+ 1 265.1587 2.82
  266.1662 C19H22O+ 1 266.1665 -1.13
  267.1749 C19H23O+ 1 267.1743 2.04
  277.1591 C20H21O+ 1 277.1587 1.58
  277.1953 C21H25+ 1 277.1951 0.67
  279.1745 C20H23O+ 1 279.1743 0.4
  286.1714 C22H22+ 1 286.1716 -0.86
  293.1903 C21H25O+ 1 293.19 1.12
  294.198 C21H26O+ 1 294.1978 0.77
  295.2058 C21H27O+ 1 295.2056 0.62
  301.1956 C23H25+ 1 301.1951 1.68
  319.206 C23H27O+ 1 319.2056 1.19
  322.1931 C22H26O2+ 1 322.1927 1.2
  337.2164 C23H29O2+ 1 337.2162 0.66
  397.2377 C25H33O4+ 1 397.2373 1.04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  137.0964 5195.3 5
  145.1013 5409.1 5
  157.1012 6373.7 6
  163.1116 8332.2 8
  168.0421 13803.5 14
  175.1119 24173.6 24
  185.0958 5087.8 5
  185.1323 4457.9 4
  187.1119 66385.6 67
  199.1121 3046.3 3
  221.1322 12649.7 12
  223.1487 3925.4 3
  227.1435 5590.1 5
  235.1476 2649.8 2
  237.1639 17336.5 17
  253.1588 6179.1 6
  261.1637 25577 25
  262.1715 4554.4 4
  265.1594 2502.9 2
  266.1662 5223.8 5
  267.1749 15288.9 15
  277.1591 4421.1 4
  277.1953 32645.3 33
  279.1745 230752.7 234
  286.1714 7132.8 7
  293.1903 39228.3 39
  294.198 64021.8 64
  295.2058 143895.7 146
  301.1956 8457.1 8
  319.206 41281.5 41
  322.1931 2457.7 2
  337.2164 984399.8 999
  397.2377 958243.3 972
//