MassBank Record: MSBNK-BAFG-CSL23111011785
ACCESSION: MSBNK-BAFG-CSL23111011785
RECORD_TITLE: Estradiol; 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$NAME: Estradiol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H24O2
CH$EXACT_MASS: 272.1776
CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3
CH$LINK: CAS
50-28-2
CH$LINK: INCHIKEY
VOXZDWNPVJITMN-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 10.403 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 273.1849
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: splash10-0ufr-9000000000-c443f67a5212d2a810ef
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
37.007 1.1 38
38.0147 0.4 13
39.0228 3.9 135
41.0383 1.6 55
43.018 0.9 31
49.0075 0.9 31
50.0148 5.9 205
51.0231 23.3 811
53.0385 1.5 52
55.018 1.9 66
55.0541 0.7 24
61.0078 0.4 13
62.0148 1.1 38
63.0234 1.9 66
65.0381 3.4 118
67.0536 1 34
74.0147 0.6 20
75.0229 0.9 31
77.0386 28.7 999
78.0469 1.2 41
79.0537 1.7 59
81.0327 0.6 20
81.0695 0.4 13
89.0394 1.7 59
91.0542 2.4 83
102.0449 0.7 24
103.0525 0.7 24
107.0489 1.1 38
115.0536 3.4 118
127.052 0.7 24
128.0599 0.5 17
//