ACCESSION: MSBNK-HBM4EU-HB000530
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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 Reference Standard (Level 1)
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=CC=CC=C2CCC3=CC=CC=C31
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 58-28-6
CH$LINK: CHEBI 47781
CH$LINK: KEGG D07791
CH$LINK: PUBCHEM CID:2995
CH$LINK: INCHIKEY HCYAFALTSJYZDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2888

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.454 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1854
MS$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 2.9.1

PK$SPLASH: splash10-00dl-9610000000-2333d47fdc6add3f4f0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.057 C3H7N+ 1 57.0573 -4.48
  72.0806 C4H10N+ 1 72.0808 -1.97
  91.0542 C7H7+ 1 91.0542 0.23
  118.0652 C8H8N+ 1 118.0651 1.01
  130.0652 C9H8N+ 1 130.0651 0.71
  144.0808 C10H10N+ 1 144.0808 0.07
  165.0701 C13H9+ 1 165.0699 1.18
  166.0776 C13H10+ 1 166.0777 -0.57
  167.0729 C12H9N+ 1 167.073 -0.45
  178.0777 C14H10+ 1 178.0777 -0.09
  180.0808 C13H10N+ 1 180.0808 -0.04
  192.0806 C14H10N+ 1 192.0808 -0.9
  193.0886 C14H11N+ 1 193.0886 -0.18
  194.0964 C14H12N+ 1 194.0964 -0.17
  195.1043 C14H13N+ 1 195.1043 0.46
  196.1119 C14H14N+ 1 196.1121 -0.7
  206.0965 C15H12N+ 1 206.0964 0.58
  207.1043 C15H13N+ 1 207.1043 0.37
  208.1119 C15H14N+ 1 208.1121 -0.66
  220.1122 C16H14N+ 1 220.1121 0.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.057 320118 49
  72.0806 6450007.5 999
  91.0542 163622.8 25
  118.0652 75282.7 11
  130.0652 59147.3 9
  144.0808 32693.8 5
  165.0701 60702.6 9
  166.0776 50785.6 7
  167.0729 77231.9 11
  178.0777 41544.4 6
  180.0808 415828.9 64
  192.0806 237369.7 36
  193.0886 3473662 538
  194.0964 565191 87
  195.1043 87789.1 13
  196.1119 38816 6
  206.0965 111435.2 17
  207.1043 69309.1 10
  208.1119 631982.1 97
  220.1122 150552.1 23
//