ACCESSION: MSBNK-LCSB-LU130605
RECORD_TITLE: Hydroxyzine; 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 1306
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8128
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8124
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Hydroxyzine
CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇ClN₂O₂
CH$EXACT_MASS: 374.1761
CH$SMILES: OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
CH$LINK: CAS 68-88-2
CH$LINK: CHEBI 5818
CH$LINK: KEGG C07045
CH$LINK: PUBCHEM CID:3658
CH$LINK: INCHIKEY ZQDWXGKKHFNSQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3531

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15.635 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 375.1834
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21908591.5
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$SPLASH: splash10-014i-0900000000-a1416bc52af486c21d77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0604 C4H7N2+ 1 83.0604 0.09
  84.0682 C4H8N2+ 1 84.0682 -0.25
  115.0543 C9H7+ 1 115.0542 0.48
  139.0545 C11H7+ 1 139.0542 1.71
  163.0539 C13H7+ 2 163.0542 -2.15
  164.0623 C13H8+ 2 164.0621 1.33
  165.0701 C13H9+ 2 165.0699 1.34
  166.0777 C13H10+ 2 166.0777 -0.31
  168.057 C12H8O+ 2 168.057 0.33
  183.0805 C13H11O+ 2 183.0804 0.51
  193.076 C13H9N2+ 3 193.076 0.11
  199.031 C13H8Cl+ 2 199.0309 0.54
  201.0466 C13H10Cl+ 2 201.0466 0.21
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  83.0604 29034.6 2
  84.0682 51595 4
  115.0543 12386.4 1
  139.0545 13423.4 1
  163.0539 11478.9 1
  164.0623 21363.7 2
  165.0701 7408196 699
  166.0777 10587481 999
  168.057 19122.9 1
  183.0805 144730.7 13
  193.076 171732.1 16
  199.031 173681.1 16
  201.0466 665628.2 62
//