ACCESSION: MSBNK-UFZ-UF416101
RECORD_TITLE: Diethylstilbestrol; LC-ESI-ITFT; MS2; CE: 55; 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 4161

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0a4i-0910000000-805a5abfb34954ccdc33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.46
  81.0696 C6H9+ 1 81.0699 -3.61
  91.054 C7H7+ 1 91.0542 -2.55
  93.0697 C7H9+ 1 93.0699 -1.99
  95.0853 C7H11+ 1 95.0855 -2.89
  105.0697 C8H9+ 1 105.0699 -1.79
  107.0489 C7H7O+ 1 107.0491 -2.59
  109.101 C8H13+ 1 109.1012 -1.49
  117.0698 C9H9+ 1 117.0699 -0.41
  119.0487 C8H7O+ 1 119.0491 -4.03
  119.0852 C9H11+ 1 119.0855 -2.82
  121.0645 C8H9O+ 1 121.0648 -2.13
  123.0438 C7H7O2+ 1 123.0441 -2.26
  129.0698 C10H9+ 1 129.0699 -0.68
  133.0645 C9H9O+ 1 133.0648 -1.94
  133.1007 C10H13+ 1 133.1012 -3.38
  135.0802 C9H11O+ 1 135.0804 -2.08
  137.0599 C8H9O2+ 1 137.0597 1.28
  143.0852 C11H11+ 1 143.0855 -1.99
  145.0644 C10H9O+ 1 145.0648 -2.61
  147.1167 C11H15+ 1 147.1168 -1.14
  149.0595 C9H9O2+ 1 149.0597 -1.18
  153.0694 C12H9+ 1 153.0699 -3.43
  157.0646 C11H9O+ 1 157.0648 -1.51
  159.0802 C11H11O+ 1 159.0804 -1.76
  159.116 C12H15+ 1 159.1168 -4.98
  161.0594 C10H9O2+ 1 161.0597 -1.95
  165.0696 C13H9+ 1 165.0699 -1.67
  166.0772 C13H10+ 1 166.0777 -3.07
  167.0851 C13H11+ 1 167.0855 -2.62
  171.0803 C12H11O+ 1 171.0804 -0.92
  173.0594 C11H9O2+ 1 173.0597 -1.89
  175.0751 C11H11O2+ 1 175.0754 -1.66
  181.0644 C13H9O+ 1 181.0648 -2.26
  181.1006 C14H13+ 1 181.1012 -3.06
  183.0813 C13H11O+ 1 183.0804 4.8
  185.0957 C13H13O+ 1 185.0961 -2.06
  194.0727 C14H10O+ 1 194.0726 0.61
  195.0801 C14H11O+ 1 195.0804 -1.53
  195.1166 C15H15+ 1 195.1168 -1.03
  199.075 C13H11O2+ 1 199.0754 -1.7
  207.0802 C15H11O+ 1 207.0804 -1.15
  208.0886 C15H12O+ 1 208.0883 1.63
  209.0959 C15H13O+ 1 209.0961 -0.8
  211.1118 C15H15O+ 1 211.1117 0.26
  213.0906 C14H13O2+ 1 213.091 -1.95
  213.1264 C15H17O+ 1 213.1274 -4.64
  214.0987 C14H14O2+ 1 214.0988 -0.82
  222.1036 C16H14O+ 1 222.1039 -1.51
  223.111 C16H15O+ 1 223.1117 -3.23
  223.1478 C17H19+ 1 223.1481 -1.28
  227.1064 C15H15O2+ 1 227.1067 -1.04
  241.1585 C17H21O+ 1 241.1587 -0.7
  251.1424 C18H19O+ 1 251.143 -2.45
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  79.0541 3523.1 19
  81.0696 4149.7 22
  91.054 3401.5 18
  93.0697 5392.7 29
  95.0853 2102.1 11
  105.0697 3747.6 20
  107.0489 185051.4 999
  109.101 1957.9 10
  117.0698 1938.3 10
  119.0487 1627.4 8
  119.0852 1573.8 8
  121.0645 44455.4 239
  123.0438 11461.6 61
  129.0698 1619 8
  133.0645 12411.9 67
  133.1007 1783.3 9
  135.0802 58979.5 318
  137.0599 3168.5 17
  143.0852 2237.1 12
  145.0644 6193.1 33
  147.1167 2980.9 16
  149.0595 4990.8 26
  153.0694 2676.3 14
  157.0646 3482.9 18
  159.0802 5501.4 29
  159.116 2265.1 12
  161.0594 4878.3 26
  165.0696 1436.1 7
  166.0772 1366.9 7
  167.0851 7008 37
  171.0803 5580.3 30
  173.0594 21962.8 118
  175.0751 7957 42
  181.0644 7647.2 41
  181.1006 3290.4 17
  183.0813 1686.7 9
  185.0957 3390.6 18
  194.0727 1748.4 9
  195.0801 7711.3 41
  195.1166 2520 13
  199.075 65898.7 355
  207.0802 3411.1 18
  208.0886 2859.9 15
  209.0959 3242.1 17
  211.1118 2016.8 10
  213.0906 11918 64
  213.1264 2500.8 13
  214.0987 11227.1 60
  222.1036 8796.8 47
  223.111 7648.1 41
  223.1478 3397.5 18
  227.1064 8349.1 45
  241.1585 3575 19
  251.1424 7022.9 37
//