ACCESSION: MSBNK-HBM4EU-HB002780
RECORD_TITLE: Desipramine; LC-ESI-QFT; MS2; CE: CE90; 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 CE90
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: splash10-05mx-5900000000-3924c36766f8f608ee59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0234 C4H3+ 1 51.0229 9.81
56.0497 C3H6N+ 1 56.0495 4.57
57.0575 C3H7N+ 1 57.0573 3.51
63.0233 C5H3+ 1 63.0229 6.65
65.0386 C5H5+ 1 65.0386 0.76
72.0805 C4H10N+ 1 72.0808 -4.29
89.0386 C7H5+ 1 89.0386 -0.17
90.0465 C7H6+ 1 90.0464 1.24
91.0542 C7H7+ 1 91.0542 -0.22
115.0538 C9H7+ 1 115.0542 -3.5
117.0569 C8H7N+ 1 117.0573 -3.28
128.0495 C9H6N+ 1 128.0495 0.35
139.0534 C11H7+ 1 139.0542 -5.97
140.0497 C10H6N+ 1 140.0495 1.85
152.061 C12H8+ 1 152.0621 -7.06
165.0698 C13H9+ 1 165.0699 -0.67
166.0648 C12H8N+ 1 166.0651 -1.81
167.0736 C12H9N+ 1 167.073 3.67
176.0616 C14H8+ 1 176.0621 -2.68
178.0641 C13H8N+ 1 178.0651 -5.84
178.0776 C14H10+ 1 178.0777 -0.52
179.0714 C13H9N+ 1 179.073 -8.91
180.0803 C13H10N+ 1 180.0808 -2.55
190.0643 C14H8N+ 1 190.0651 -4.16
191.072 C14H9N+ 1 191.073 -5.16
192.0806 C14H10N+ 1 192.0808 -1
193.0898 C14H11N+ 1 193.0886 6.36
204.0801 C15H10N+ 1 204.0808 -3.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
51.0234 5991.2 113
56.0497 39104.2 743
57.0575 26727.8 508
63.0233 6753 128
65.0386 13448.7 255
72.0805 5802.7 110
89.0386 27836.2 529
90.0465 4316.5 82
91.0542 16446.5 312
115.0538 16493.1 313
117.0569 3278.4 62
128.0495 3751.1 71
139.0534 23198.6 440
140.0497 7216.5 137
152.061 18539.3 352
165.0698 46117 876
166.0648 13475.7 256
167.0736 10792 205
176.0616 4405.8 83
178.0641 10019.6 190
178.0776 3757.1 71
179.0714 4558.6 86
180.0803 3745.3 71
190.0643 20023.6 380
191.072 52556.6 999
192.0806 14079.2 267
193.0898 5091.2 96
204.0801 5054.1 96
//
