ACCESSION: MSBNK-BAFG-CSL23111011613
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdi-9600000000-8b7b61a6056235cdf5f8
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  37.0075 6.6 29
  38.0149 5.3 23
  39.0231 29.6 133
  41.0386 6.4 28
  43.0179 15.2 68
  49.0071 5.2 23
  50.0153 36 161
  51.0229 109.3 491
  52.0304 3.1 13
  53.0385 5.8 26
  55.0178 5.2 23
  59.9994 2.3 10
  61.0073 11.8 53
  62.0152 32.1 144
  63.0229 80 359
  65.0387 72.4 325
  66.0463 6.5 29
  67.0539 3.3 14
  73.0072 3.3 14
  74.015 32.1 144
  75.0228 28.7 129
  76.0308 17 76
  77.0385 206.3 927
  78.0462 22 98
  79.0544 12.7 57
  86.0148 10.7 48
  87.0229 13.5 60
  88.0305 5.6 25
  89.0386 116.4 523
  90.0459 2.6 11
  91.0543 25 112
  94.0409 5.6 25
  98.0143 8.9 40
  99.0228 5.3 23
  100.0308 2.7 12
  101.0384 9.2 41
  102.0463 45.3 203
  103.054 22 98
  107.0488 5.6 25
  113.0382 13.2 59
  114.0466 7.3 32
  115.0541 222.1 999
  116.0606 4 17
  125.0384 4.1 18
  126.0462 33.5 150
  127.0539 31.1 139
  128.0616 44.8 201
  131.049 8.1 36
  137.0397 2.5 11
  138.0455 2.9 13
  139.0544 27.6 124
  149.0395 2.8 12
  150.0465 23.1 103
  151.0537 31.9 143
  152.0618 47.2 212
  162.0484 5 22
  163.0542 25.7 115
  164.0615 10.3 46
  165.0701 13.6 61
  176.0615 7.3 32
//