ACCESSION: MSBNK-Athens_Univ-AU280002
RECORD_TITLE: Norgestimate; 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 2800

CH$NAME: Norgestimate
CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₁NO₃
CH$EXACT_MASS: 369.2303939
CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C
CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
CH$LINK: CAS 20799-27-3
CH$LINK: CHEBI 50815
CH$LINK: KEGG D05209
CH$LINK: PUBCHEM CID:6540478
CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N
CH$LINK: CHEMSPIDER 5022837
CH$LINK: COMPTOX DTXSID1046922

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 11.960 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$FOCUSED_ION: BASE_PEAK 370.2375
MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377
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$SPLASH: splash10-00di-0009000000-e562177bbe957dadcf0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  310.2164 C21H28NO+ 1 310.2165 -0.49
  311.2193 C20[13]CH28NO+ 1 311.2204 -3.81
  370.2379 C23H32NO3+ 1 370.2377 0.59
  371.2413 C22[13]CH32NO3+ 1 371.2416 -0.66
  372.244 C21[13]C2H32NO3+ 1 372.2449 -2.41
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  310.2164 12344 23
  311.2193 3156 6
  370.2379 524064 999
  371.2413 117096 223
  372.244 18632 35
//