ACCESSION: MSBNK-LCSB-LU082655
RECORD_TITLE: meso-Hexestrol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 826
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4817
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4815
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: meso-Hexestrol
CH$NAME: 4-[(3S,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.1620
CH$SMILES: CC[C@@H]([C@@H](CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
CH$LINK: CAS 84-16-2
CH$LINK: PUBCHEM CID:192197
CH$LINK: INCHIKEY PBBGSZCBWVPOOL-HDICACEKSA-N
CH$LINK: CHEMSPIDER 166848

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.718 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 317.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1413310.125
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 2.99.2

PK$SPLASH: splash10-014i-0900000000-76bc98024fc6b071c1ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0348 C6H5O- 1 93.0346 1.84
  106.0423 C7H6O- 1 106.0424 -0.75
  119.0502 C8H7O- 1 119.0502 -0.21
  132.0581 C9H8O- 1 132.0581 0.29
  133.0659 C9H9O- 1 133.0659 0.08
  135.0814 C9H11O- 1 135.0815 -0.88
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93.0348 2593.1 7
  106.0423 4479.7 12
  119.0502 345946.5 999
  132.0581 5586.1 16
  133.0659 23448.3 67
  135.0814 3641.4 10
//