ACCESSION: MSBNK-BAFG-CSL23111011598
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0i2i-9300000000-f062e32ce126caf5045a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  35.9998 2.3 19
  37.0074 8.7 71
  38.0151 7.1 58
  39.0232 32 264
  41.039 4.4 36
  43.0182 13.7 113
  49.0074 7.7 63
  50.0153 53.3 440
  51.023 86.8 717
  52.0308 3.5 28
  53.0388 4.2 34
  55.0177 2.9 23
  59.9991 4.7 38
  61.0073 26.9 222
  62.0153 54.7 451
  63.0231 99.9 825
  65.0387 54.3 448
  66.0456 3.4 28
  73.0071 5.7 47
  74.0152 54.5 450
  75.0231 33.1 273
  76.031 19.5 161
  77.0387 120.9 999
  78.0461 13 107
  79.0539 3.7 30
  85.0074 4.2 34
  86.0151 19.8 163
  87.0228 19.6 161
  88.0305 5.4 44
  89.0387 92.2 761
  91.054 11 90
  94.0419 1.3 10
  98.0149 14.8 122
  99.0228 4.7 38
  100.0299 2.8 23
  101.0385 4.8 39
  102.0463 29.1 240
  103.0543 7 57
  110.015 3 24
  113.0382 12.3 101
  114.0467 4.5 37
  115.0544 102.5 846
  125.0381 4.3 35
  126.0465 21.7 179
  127.054 15.3 126
  128.0612 12.8 105
  131.0489 1.4 11
  137.0399 3.1 25
  138.0465 2.2 18
  139.0538 11.9 98
  149.0393 2.4 19
  150.0461 23 190
  151.0543 13.2 109
  152.0623 13.6 112
  161.0379 2.5 20
  162.0466 4.7 38
  163.0548 15.5 128
  164.0615 3.4 28
  165.072 2.7 22
  176.0646 2.5 20
  187.0551 1.7 14
//