ACCESSION: MSBNK-BAFG-CSL23111011610
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Estrone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.162
CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
CH$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
CH$LINK: CAS 53-16-7
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.224 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-016r-8900000000-92d1a518e44af6b5d8ba
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  37.0075 3.3 12
  38.0152 3.2 11
  39.0231 14.7 54
  41.0388 5.5 20
  43.0181 10.5 38
  49.007 4.2 15
  50.0153 21.8 80
  51.0232 56.4 209
  53.0388 4.3 15
  55.0184 4.6 17
  61.0072 9.4 34
  62.0152 20.3 75
  63.0231 53.5 198
  65.0388 64 237
  66.0465 5.5 20
  67.0543 3.2 11
  74.0151 12.7 47
  75.023 24.5 90
  76.0311 13.8 51
  77.0388 210.3 779
  78.0463 20.1 74
  79.0541 19.1 70
  86.0151 4.4 16
  87.0226 10.2 37
  88.0305 4.8 17
  89.0386 109.6 406
  90.0465 2.9 10
  91.0543 37.2 137
  94.0407 7.3 27
  98.0148 3.9 14
  99.0233 4.4 16
  101.039 11 40
  102.0464 42.9 159
  103.0543 32.9 121
  105.0709 3.5 12
  107.049 10 37
  113.0386 10.9 40
  114.0471 7.6 28
  115.0541 269.5 999
  116.0622 8.3 30
  118.0417 3 11
  125.0392 5.1 18
  126.0464 33.1 122
  127.0543 47.6 176
  128.0622 69.3 256
  131.0489 12.8 47
  139.0544 31.3 116
  141.0694 4.2 15
  150.0462 19.1 70
  151.0548 38.1 141
  152.0625 66.9 247
  153.0691 4.5 16
  162.0462 4 14
  163.0541 23.4 86
  164.0622 8.8 32
  165.0701 25 92
  176.0625 10.2 37
  189.0721 3.2 11
//