ACCESSION: MSBNK-HBM4EU-HB002777
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Desipramine
CH$NAME: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₂N₂
CH$EXACT_MASS: 266.1783
CH$SMILES: CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2
CH$IUPAC: InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
CH$LINK: CAS 50-47-5
CH$LINK: CHEBI 47781
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2888

AC$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.371 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0628
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.3.1

PK$SPLASH: splash10-00di-9400000000-204c3aaadca01d47b682
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0498 C3H6N+ 1 56.0495 5.41
  57.0575 C3H7N+ 1 57.0573 3.84
  70.0652 C4H8N+ 1 70.0651 0.98
  72.081 C4H10N+ 1 72.0808 3.76
  91.0543 C7H7+ 1 91.0542 1.17
  165.0698 C13H9+ 1 165.0699 -0.34
  167.0736 C12H9N+ 1 167.073 3.65
  178.0776 C14H10+ 1 178.0777 -0.54
  180.08 C13H10N+ 1 180.0808 -4.05
  192.08 C14H10N+ 1 192.0808 -4.17
  193.0893 C14H11N+ 1 193.0886 3.82
  194.0965 C14H12N+ 1 194.0964 0.39
  206.0972 C15H12N+ 1 206.0964 3.56
  208.1129 C15H14N+ 1 208.1121 3.82
  220.111 C16H14N+ 1 220.1121 -4.79
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0498 26351.7 63
  57.0575 70592.7 170
  70.0652 3824.3 9
  72.081 413331 999
  91.0543 9707.4 23
  165.0698 4728.1 11
  167.0736 7889 19
  178.0776 4505.6 10
  180.08 16078.3 38
  192.08 21412 51
  193.0893 175594.9 424
  194.0965 26562.5 64
  206.0972 7677 18
  208.1129 27625.9 66
  220.111 6324.3 15
//