ACCESSION: MSBNK-LCSB-LU077052
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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3484
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3482
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 NEGATIVE
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 14.385 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 166.0145
MS$FOCUSED_ION: PRECURSOR_M/Z 222.1136
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6009901.181885
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$SPLASH: splash10-052r-0900000000-0d71e077d19df9640e76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0139 C4H3O2- 1 83.0139 1.04
  85.0181 C3H3NO2- 1 85.0169 13.35
  107.0377 C6H5NO- 1 107.0377 0.13
  136.0768 C8H10NO- 1 136.0768 -0.18
  178.0872 C10H12NO2- 1 178.0874 -0.73
  180.0667 C9H10NO3- 1 180.0666 0.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  83.0139 8925.5 55
  85.0181 5695.1 35
  107.0377 156434.2 972
  136.0768 160684.8 999
  178.0872 11714.5 72
  180.0667 2441.4 15
//