ACCESSION: MSBNK-LCSB-LU077002
RECORD_TITLE: 3-Hydroxy-4-butyrophenetidide; LC-ESI-QFT; MS2; CE: 30; 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 770
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7539
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7535
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Hydroxy-4-butyrophenetidide
CH$NAME: Bucetin
CH$NAME: N-(4-ethoxyphenyl)-3-hydroxybutanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₃
CH$EXACT_MASS: 223.1208
CH$SMILES: CCOC1=CC=C(NC(=O)CC(C)O)C=C1
CH$IUPAC: InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
CH$LINK: CAS 1083-57-4
CH$LINK: CHEBI 31311
CH$LINK: KEGG D01116
CH$LINK: PUBCHEM CID:14130
CH$LINK: INCHIKEY LIAWQASKBFCRNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13507

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.383 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11553309.21875
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$SPLASH: splash10-000i-0910000000-f1db072c081184feaa5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0335 C4H5O+ 1 69.0335 -0.57
  87.0441 C4H7O2+ 1 87.0441 0.1
  108.0443 C6H6NO+ 1 108.0444 -1.04
  109.0522 C6H7NO+ 1 109.0522 -0.37
  110.06 C6H8NO+ 1 110.06 -0.25
  136.0757 C8H10NO+ 1 136.0757 0.28
  138.0913 C8H12NO+ 1 138.0913 -0.35
  162.0912 C10H12NO+ 1 162.0913 -0.89
  164.0706 C9H10NO2+ 1 164.0706 -0.32
  178.0863 C10H12NO2+ 1 178.0863 0.04
  178.1227 C11H16NO+ 1 178.1226 0.08
  182.0812 C9H12NO3+ 1 182.0812 0.08
  188.1074 C12H14NO+ 1 188.107 2.44
  206.1176 C12H16NO2+ 1 206.1176 0.09
  224.1282 C12H18NO3+ 1 224.1281 0.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0335 30713.1 10
  87.0441 155297.2 54
  108.0443 135362.4 47
  109.0522 46447.3 16
  110.06 100762.3 35
  136.0757 2829113.5 999
  138.0913 1794269 633
  162.0912 5775.9 2
  164.0706 1848705 652
  178.0863 99790.9 35
  178.1227 6395.1 2
  182.0812 22046.1 7
  188.1074 3477.5 1
  206.1176 990962.4 349
  224.1282 316716.6 111
//