ACCESSION: MSBNK-LCSB-LU132106
RECORD_TITLE: Bupropion; 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 1321
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 6997
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6995
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bupropion
CH$NAME: 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO
CH$EXACT_MASS: 239.1077
CH$SMILES: CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1
CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
CH$LINK: CAS 34841-39-9
CH$LINK: CHEBI 3219
CH$LINK: KEGG C06860
CH$LINK: PUBCHEM CID:444
CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 431

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 13.424 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 240.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23613098.125
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$SPLASH: splash10-001i-0900000000-670e33a94ced09b743d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 -0.17
  53.0386 C4H5+ 1 53.0386 0.25
  53.9975 C2NO+ 1 53.9974 0.66
  55.0178 C3H3O+ 2 55.0178 0.04
  57.0699 C4H9+ 1 57.0699 0.45
  77.0385 C6H5+ 1 77.0386 -1.12
  89.0385 C7H5+ 1 89.0386 -0.82
  95.0492 C6H7O+ 2 95.0491 0.29
  102.0464 C8H6+ 1 102.0464 0.43
  103.0542 C8H7+ 1 103.0542 0.15
  104.0621 C8H8+ 1 104.0621 0.18
  129.0103 C6H6ClO+ 1 129.0102 1.07
  130.0652 C9H8N+ 1 130.0651 0.64
  131.073 C9H9N+ 1 131.073 0.08
  132.0569 C9H8O+ 2 132.057 -0.43
  134.0964 C9H12N+ 1 134.0964 0.16
  138.9947 C7H4ClO+ 1 138.9945 1.42
  139.0309 C8H8Cl+ 1 139.0309 0.15
  148.0756 C9H10NO+ 1 148.0757 -0.86
  151.0184 C8H6ClN+ 2 151.0183 0.29
  152.062 C12H8+ 1 152.0621 -0.26
  166.042 C9H9ClN+ 2 166.0418 1.05
  167.0258 C9H8ClO+ 1 167.0258 0.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0022 21958 8
  53.0386 49310.5 18
  53.9975 3901.4 1
  55.0178 10949.3 4
  57.0699 537141.9 198
  77.0385 21726.9 8
  89.0385 5859.3 2
  95.0492 135626.6 50
  102.0464 21815.6 8
  103.0542 1274831.8 470
  104.0621 84995.2 31
  129.0103 31070.8 11
  130.0652 2707348 999
  131.073 2369139.5 874
  132.0569 35947.9 13
  134.0964 17933.2 6
  138.9947 70750.9 26
  139.0309 423440.2 156
  148.0756 7673.5 2
  151.0184 140231.8 51
  152.062 5029.6 1
  166.042 22202.6 8
  167.0258 10918.3 4
//