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MassBank Record: MSBNK-LCSB-LU077006

3-Hydroxy-4-butyrophenetidide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU077006
RECORD_TITLE: 3-Hydroxy-4-butyrophenetidide; LC-ESI-QFT; MS2; CE: 90; 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 7495
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7493
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.372 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 11460036.03125
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$SPLASH: splash10-0a4i-2900000000-d44c722d5b7aa6eb7c7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.98
  53.0386 C4H5+ 1 53.0386 -0.18
  65.0385 C5H5+ 1 65.0386 -0.56
  68.013 C3H2NO+ 1 68.0131 -1.12
  69.0334 C4H5O+ 1 69.0335 -0.97
  79.0542 C6H7+ 1 79.0542 -0.26
  80.0494 C5H6N+ 1 80.0495 -0.8
  81.0335 C5H5O+ 1 81.0335 -0.45
  82.065 C5H8N+ 1 82.0651 -1.05
  90.034 C6H4N+ 1 90.0338 2.36
  91.0541 C7H7+ 1 91.0542 -0.87
  92.0494 C6H6N+ 1 92.0495 -0.98
  93.0335 C6H5O+ 1 93.0335 -0.41
  93.0573 C6H7N+ 1 93.0573 0.11
  94.0412 C6H6O+ 1 94.0413 -1.52
  95.0492 C6H7O+ 1 95.0491 0.61
  107.0492 C7H7O+ 1 107.0491 0.15
  108.0443 C6H6NO+ 1 108.0444 -0.92
  109.0521 C6H7NO+ 1 109.0522 -1.08
  110.0599 C6H8NO+ 1 110.06 -1.03
  111.044 C6H7O2+ 1 111.0441 -0.94
  134.0601 C8H8NO+ 1 134.06 0.56
  135.0682 C8H9NO+ 1 135.0679 2.16
  136.0757 C8H10NO+ 1 136.0757 -0.07
  138.0913 C8H12NO+ 1 138.0913 -0.03
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 7839.9 1
  53.0386 45695.5 8
  65.0385 102763.5 20
  68.013 72248.1 14
  69.0334 43603.6 8
  79.0542 6579.7 1
  80.0494 168496.8 32
  81.0335 1146924 223
  82.065 18068 3
  90.034 5291 1
  91.0541 25545.6 4
  92.0494 45106.2 8
  93.0335 18789.2 3
  93.0573 18730.7 3
  94.0412 6824.8 1
  95.0492 11524 2
  107.0492 21295.2 4
  108.0443 5129906 999
  109.0521 45930.6 8
  110.0599 189897.4 36
  111.044 74790.2 14
  134.0601 5615 1
  135.0682 5637.6 1
  136.0757 104659.7 20
  138.0913 29835.4 5
//

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