ACCESSION: MSBNK-LCSB-LU042955
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 75; 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 429
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 4789
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4788
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Norethindrone
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆O₂
CH$EXACT_MASS: 298.1933
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
CH$LINK: CAS 68-22-4
CH$LINK: CHEBI 7627
CH$LINK: KEGG C05028
CH$LINK: LIPIDMAPS LMST02030097
CH$LINK: PUBCHEM CID:6230
CH$LINK: INCHIKEY VIKNJXKGJWUCNN-XGXHKTLJSA-N
CH$LINK: CHEMSPIDER 5994

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17.613 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 335.0513
MS$FOCUSED_ION: PRECURSOR_M/Z 297.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1273604.84375
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$SPLASH: splash10-001i-0090000000-85795da099736393c396
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0974 C10H13O- 1 149.0972 1.2
  209.0605 C14H9O2- 1 209.0608 -1.31
  225.0917 C15H13O2- 1 225.0921 -1.87
  239.1079 C16H15O2- 1 239.1078 0.51
  249.1285 C18H17O- 1 249.1285 0.16
  263.1438 C19H19O- 1 263.1441 -1.12
  265.1234 C18H17O2- 1 265.1234 -0.14
  267.1396 C18H19O2- 1 267.1391 2.17
  281.1547 C19H21O2- 1 281.1547 0.11
  297.1855 C20H25O2- 1 297.186 -1.82
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  149.0974 1971.7 6
  209.0605 4512.2 14
  225.0917 3550.5 11
  239.1079 6339.9 20
  249.1285 3908.4 12
  263.1438 16983.4 55
  265.1234 62737.2 203
  267.1396 4917.4 15
  281.1547 307896.9 999
  297.1855 7467.7 24
//