ACCESSION: MSBNK-BAFG-CSL23111011602
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0i29-9400000000-a56da2631d3f9052d870
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  35.9989 2.9 14
  37.0068 10.7 52
  38.0146 8.7 42
  39.0227 39.8 196
  41.038 6.6 32
  43.0176 19.8 97
  49.007 8.1 39
  50.0149 58.3 287
  51.0226 118.2 582
  52.0305 5 24
  53.0378 6.1 30
  55.0174 5.1 25
  59.9994 3.4 16
  61.0072 19.1 94
  62.0151 49.3 243
  63.0229 108.6 535
  65.0385 80.8 398
  66.0462 5.2 25
  67.0536 2.1 10
  73.0076 4.5 22
  74.0152 48.1 237
  75.0227 39.5 194
  76.0306 21.7 107
  77.0385 200.2 987
  78.0462 20.2 99
  79.054 7.8 38
  85.0071 5.5 27
  86.015 16.8 82
  87.0228 20 98
  88.0307 5.9 29
  89.0387 135 665
  91.0539 21.9 107
  94.04 3.4 16
  98.0149 14.9 73
  99.0228 5.7 28
  100.0307 3 14
  101.0382 10.1 49
  102.0463 42.7 210
  103.054 14.4 71
  107.0496 3 14
  110.0151 2.7 13
  113.0382 14 69
  114.0468 6.5 32
  115.0541 202.6 999
  125.0385 3.9 19
  126.0464 33.4 164
  127.0539 26.5 130
  128.0617 28.4 140
  131.0485 4.6 22
  137.0378 2.7 13
  138.0466 2.2 10
  139.054 23 113
  150.0461 28 138
  151.0544 28.3 139
  152.0621 32.8 161
  161.0394 2.5 12
  162.0473 5.8 28
  163.0546 25.3 124
  164.0616 7.5 36
  165.0702 7.5 36
  176.0612 5.1 25
  187.0516 2.2 10
//