ACCESSION: MSBNK-HBM4EU-HB000543
RECORD_TITLE: Desipramine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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 8.465 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1855
MS$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$SPLASH: splash10-0006-2900000000-5e0dc50191056a4ed927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.56
  70.0651 C4H8N+ 1 70.0651 0.1
  72.0806 C4H10N+ 1 72.0808 -2.02
  77.0384 C6H5+ 1 77.0386 -2.59
  89.0385 C7H5+ 1 89.0386 -0.35
  90.0464 C7H6+ 1 90.0464 -0.19
  91.0542 C7H7+ 1 91.0542 -0.53
  103.0544 C8H7+ 1 103.0542 2.12
  105.0446 C6H5N2+ 1 105.0447 -1.51
  106.065 C7H8N+ 1 106.0651 -1.15
  115.0539 C9H7+ 1 115.0542 -2.58
  116.0494 C8H6N+ 1 116.0495 -0.75
  117.0572 C8H7N+ 1 117.0573 -0.47
  118.0649 C8H8N+ 1 118.0651 -2.13
  128.0492 C9H6N+ 1 128.0495 -2.04
  130.0649 C9H8N+ 1 130.0651 -1.66
  139.0538 C11H7+ 1 139.0542 -3.14
  152.062 C12H8+ 1 152.0621 -0.28
  165.0698 C13H9+ 1 165.0699 -0.47
  166.0652 C12H8N+ 1 166.0651 0.21
  166.0778 C13H10+ 1 166.0777 0.56
  167.0729 C12H9N+ 1 167.073 -0.42
  177.0569 C13H7N+ 1 177.0573 -2.2
  177.0707 C14H9+ 1 177.0699 4.5
  178.0651 C13H8N+ 1 178.0651 -0.12
  178.0775 C14H10+ 1 178.0777 -0.99
  179.0729 C13H9N+ 1 179.073 -0.36
  180.0807 C13H10N+ 1 180.0808 -0.34
  189.0704 C15H9+ 1 189.0699 2.77
  190.0648 C14H8N+ 1 190.0651 -1.48
  191.0729 C14H9N+ 1 191.073 -0.02
  192.0807 C14H10N+ 1 192.0808 -0.17
  193.0885 C14H11N+ 1 193.0886 -0.32
  194.0963 C14H12N+ 1 194.0964 -0.54
  204.0807 C15H10N+ 1 204.0808 -0.14
  206.0961 C15H12N+ 1 206.0964 -1.6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0384 65610.6 36
  70.0651 36068.5 19
  72.0806 1221354.8 676
  77.0384 32337.2 17
  89.0385 103413 57
  90.0464 188933.2 104
  91.0542 323931.6 179
  103.0544 44370.4 24
  105.0446 52043.5 28
  106.065 34724.2 19
  115.0539 103886.8 57
  116.0494 46010.3 25
  117.0572 72726.8 40
  118.0649 71565.5 39
  128.0492 70177.7 38
  130.0649 61434.5 34
  139.0538 30159.1 16
  152.062 178841.9 99
  165.0698 904147.9 501
  166.0652 124303 68
  166.0778 73782.6 40
  167.0729 545747.4 302
  177.0569 40589.4 22
  177.0707 45646.9 25
  178.0651 68203.1 37
  178.0775 173471.5 96
  179.0729 208848.5 115
  180.0807 378073.7 209
  189.0704 29293.2 16
  190.0648 79456.8 44
  191.0729 691713 383
  192.0807 1802860.8 999
  193.0885 1204214.8 667
  194.0963 412521.8 228
  204.0807 87659.5 48
  206.0961 99043.4 54
//