ACCESSION: MSBNK-LCSB-LU067405
RECORD_TITLE: Imipramine; 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 674
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8047
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8045
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Imipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₄N₂
CH$EXACT_MASS: 280.1939
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12
CH$IUPAC: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
CH$LINK: CAS 50-49-7
CH$LINK: CHEBI 47499
CH$LINK: KEGG D08070
CH$LINK: PUBCHEM CID:3696
CH$LINK: INCHIKEY BCGWQEUPMDMJNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3568

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 15.455 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 281.2012
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29504552.5
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$SPLASH: splash10-0a4i-9000000000-dd07ba89216604182ccd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.17
  58.0651 C3H8N+ 1 58.0651 -0.38
  71.0729 C4H9N+ 1 71.073 -0.54
  79.0541 C6H7+ 1 79.0542 -2.04
  84.0808 C5H10N+ 1 84.0808 0.28
  86.0964 C5H12N+ 1 86.0964 -0.38
  91.0543 C7H7+ 1 91.0542 0.6
  103.0544 C8H7+ 1 103.0542 1.25
  105.0699 C8H9+ 1 105.0699 0.21
  106.0652 C7H8N+ 1 106.0651 0.7
  115.0542 C9H7+ 1 115.0542 -0.61
  130.0652 C9H8N+ 1 130.0651 0.36
  165.0697 C13H9+ 1 165.0699 -0.8
  167.0728 C12H9N+ 1 167.073 -1.01
  178.0773 C14H10+ 1 178.0777 -2.52
  180.0806 C13H10N+ 1 180.0808 -1.08
  192.0809 C14H10N+ 1 192.0808 0.4
  193.0886 C14H11N+ 1 193.0886 0.1
  194.0964 C14H12N+ 1 194.0964 -0.19
  206.0966 C15H12N+ 1 206.0964 1.07
  207.1043 C15H13N+ 1 207.1043 0.13
  208.1121 C15H14N+ 1 208.1121 -0.06
  220.1119 C16H14N+ 1 220.1121 -0.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 79752.3 8
  58.0651 9691495 999
  71.0729 114748.9 11
  79.0541 27466.2 2
  84.0808 11382.1 1
  86.0964 4519553.5 465
  91.0543 54747.3 5
  103.0544 23478.8 2
  105.0699 148040.3 15
  106.0652 9790.2 1
  115.0542 12878 1
  130.0652 20406 2
  165.0697 11258.4 1
  167.0728 13307.8 1
  178.0773 10845.8 1
  180.0806 29729.6 3
  192.0809 29257.8 3
  193.0886 1170282.9 120
  194.0964 26720.5 2
  206.0966 35806.2 3
  207.1043 23804.2 2
  208.1121 453308.2 46
  220.1119 49131.2 5
//