ACCESSION: MSBNK-UFZ-UF423702
RECORD_TITLE: Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4237
CH$NAME: Diethylstilbestrol
CH$NAME: 4-[(E)-4-(4-Hydroxyphenyl)hex-3-en-3-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H20O2
CH$EXACT_MASS: 268.1463
CH$SMILES: CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
CH$LINK: CAS
56-53-1
CH$LINK: CHEBI
41922
CH$LINK: KEGG
D00577
CH$LINK: PUBCHEM
CID:448537
CH$LINK: INCHIKEY
RGLYKWWBQGJZGM-ISLYRVAYSA-N
CH$LINK: CHEMSPIDER
395306
CH$LINK: COMPTOX
DTXSID3020465
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.897 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 341.2103
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0900000000-a7d38318192d11db5825
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.52
81.0698 C6H9+ 1 81.0699 -1.07
91.0541 C7H7+ 1 91.0542 -1.71
93.0697 C7H9+ 1 93.0699 -2.07
95.0852 C7H11+ 1 95.0855 -3.85
105.0696 C8H9+ 1 105.0699 -2.3
107.0489 C7H7O+ 1 107.0491 -2.3
117.0695 C9H9+ 1 117.0699 -2.95
119.049 C8H7O+ 1 119.0491 -1.08
119.0855 C9H11+ 1 119.0855 -0.58
121.0646 C8H9O+ 1 121.0648 -1.43
123.0439 C7H7O2+ 1 123.0441 -1.52
129.0696 C10H9+ 1 129.0699 -2.09
133.0645 C9H9O+ 1 133.0648 -1.94
135.0801 C9H11O+ 1 135.0804 -2.87
143.0853 C11H11+ 1 143.0855 -1.46
145.0647 C10H9O+ 1 145.0648 -0.29
149.0597 C9H9O2+ 1 149.0597 0.15
153.0696 C12H9+ 1 153.0699 -1.93
157.0644 C11H9O+ 1 157.0648 -2.58
159.0804 C11H11O+ 1 159.0804 -0.23
161.0593 C10H9O2+ 1 161.0597 -2.61
165.0697 C13H9+ 1 165.0699 -1.21
166.0776 C13H10+ 1 166.0777 -0.4
167.0852 C13H11+ 1 167.0855 -1.89
171.0799 C12H11O+ 1 171.0804 -3.33
173.0595 C11H9O2+ 1 173.0597 -1.18
175.0746 C11H11O2+ 1 175.0754 -4.19
181.0646 C13H9O+ 1 181.0648 -1.16
181.101 C14H13+ 1 181.1012 -1.12
183.08 C13H11O+ 1 183.0804 -2.45
194.0723 C14H10O+ 1 194.0726 -1.44
195.0804 C14H11O+ 1 195.0804 -0.28
199.0751 C13H11O2+ 1 199.0754 -1.47
207.0802 C15H11O+ 1 207.0804 -1.37
208.0888 C15H12O+ 1 208.0883 2.73
213.0902 C14H13O2+ 1 213.091 -3.82
214.0985 C14H14O2+ 1 214.0988 -1.54
227.1066 C15H15O2+ 1 227.1067 -0.24
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
79.054 9200.1 49
81.0698 3721.6 19
91.0541 12639.6 67
93.0697 7401.2 39
95.0852 1891.5 10
105.0696 9725.9 52
107.0489 186547.4 999
117.0695 4973.2 26
119.049 1429.3 7
119.0855 1939.2 10
121.0646 17098.2 91
123.0439 8558 45
129.0696 6249.2 33
133.0645 4020.9 21
135.0801 2435.6 13
143.0853 3031.3 16
145.0647 4720.3 25
149.0597 2389.4 12
153.0696 11418.2 61
157.0644 5309.1 28
159.0804 2202.7 11
161.0593 4318.9 23
165.0697 9276.1 49
166.0776 5270.5 28
167.0852 9217.6 49
171.0799 2331.4 12
173.0595 12635.4 67
175.0746 2439.3 13
181.0646 20115 107
181.101 3268.1 17
183.08 3244.6 17
194.0723 2082.2 11
195.0804 6227.2 33
199.0751 12984.9 69
207.0802 6554.4 35
208.0888 3148.6 16
213.0902 3561.6 19
214.0985 3784.4 20
227.1066 3122.7 16
//
