ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_9C9C
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1048

CH$NAME: Estrone
CH$NAME: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.1620
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
CH$LINK: CAS 53-16-7
CH$LINK: CHEBI 17263
CH$LINK: KEGG C00468
CH$LINK: LIPIDMAPS LMST02010004
CH$LINK: PUBCHEM CID:5870
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N
CH$LINK: CHEMSPIDER 5660

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1673
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 113798
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 3.5.2.1

PK$SPLASH: splash10-0002-0910000000-699077146d2b0ae06c53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0497 C6H7O- 1 95.0502 -5.45
  106.0424 C7H6O- 1 106.0424 -0.08
  107.0487 C7H7O- 1 107.0502 -14.35
  115.0526 C9H7- 1 115.0553 -23.89
  119.0501 C8H7O- 1 119.0502 -1.37
  119.1076 C6H15O2- 1 119.1078 -1.39
  123.0805 C8H11O- 1 123.0815 -8.73
  130.0429 C9H6O- 1 130.0424 3.38
  143.0504 C10H7O- 1 143.0502 1.05
  143.1092 C8H15O2- 1 143.1078 10.16
  145.0665 C10H9O- 1 145.0659 4.24
  146.0706 C10H10O- 1 146.0737 -20.98
  146.1068 C11H14- 1 146.1101 -22.6
  146.1288 C8H18O2- 1 146.1312 -16.56
  147.0801 C10H11O- 1 147.0815 -9.46
  157.0648 C11H9O- 1 157.0659 -7.22
  157.1262 C9H17O2- 1 157.1234 17.98
  158.073 C11H10O- 1 158.0737 -4.43
  159.0817 C11H11O- 1 159.0815 1.04
  171.0809 C12H11O- 1 171.0815 -3.89
  171.115 C13H15- 1 171.1179 -17.04
  171.9936 C13O- 1 171.9955 -10.79
  181.0654 C13H9O- 1 181.0659 -2.83
  183.0814 C13H11O- 1 183.0815 -0.85
  184.0532 C12H8O2- 1 184.053 1.36
  184.0885 C13H12O- 1 184.0894 -4.46
  185.1008 C13H13O- 1 185.0972 19.77
  197.095 C14H13O- 1 197.0972 -11.33
  198.103 C14H14O- 1 198.105 -10.26
  200.1161 C14H16O- 1 200.1207 -22.83
  207.0835 C15H11O- 1 207.0815 9.6
  211.0767 C14H11O2- 1 211.0765 0.94
  223.1109 C16H15O- 1 223.1128 -8.68
  239.1059 C16H15O2- 1 239.1078 -7.55
  251.1067 C17H15O2- 1 251.1078 -4.08
  253.1241 C17H17O2- 1 253.1234 2.74
  267.1405 C18H19O2- 1 267.1391 5.25
  269.1529 C18H21O2- 1 269.1547 -6.81
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  95.0497 278.6 23
  106.0424 170.4 14
  107.0487 86.1 7
  115.0526 95.2 8
  119.0501 247.6 21
  119.1076 14 1
  123.0805 35.7 3
  130.0429 654.1 55
  143.0504 1460.8 124
  143.1092 73.1 6
  145.0665 11697.5 999
  146.0706 659 56
  146.1068 52.4 4
  146.1288 39 3
  147.0801 71.1 6
  157.0648 680.5 58
  157.1262 39 3
  158.073 525.6 44
  159.0817 1078.5 92
  171.0809 209 17
  171.115 23 1
  171.9936 56.6 4
  181.0654 86.9 7
  183.0814 983.9 84
  184.0532 106 9
  184.0885 286.5 24
  185.1008 26.3 2
  197.095 141.3 12
  198.103 147.9 12
  200.1161 87 7
  207.0835 61 5
  211.0767 140 11
  223.1109 165.5 14
  239.1059 61.3 5
  251.1067 36.8 3
  253.1241 818 69
  267.1405 140.8 12
  269.1529 813.3 69
//