ACCESSION: MSBNK-HBM4EU-HB000638
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 115%; 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$NAME: Dosulepin
CH$NAME: Dothiepin
CH$NAME: 3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H21NS
CH$EXACT_MASS: 295.1395
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
CH$LINK: CAS
113-53-1
CH$LINK: PUBCHEM
CID:3155
CH$LINK: INCHIKEY
PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3043
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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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 8.162 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1467
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1467
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$SPLASH: splash10-0v4i-1590000000-fc50f87946f842a5acf8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -3.48
77.0386 C6H5+ 1 77.0386 -0.31
79.0542 C6H7+ 1 79.0542 -0.87
84.0808 C5H10N+ 1 84.0808 0.37
91.0542 C7H7+ 1 91.0542 -0.74
103.054 C8H7+ 1 103.0542 -2.45
105.0449 C6H5N2+ 1 105.0447 1.51
115.0542 C9H7+ 1 115.0542 -0.64
116.062 C9H8+ 1 116.0621 -0.55
117.0698 C9H9+ 1 117.0699 -0.66
121.0108 C7H5S+ 1 121.0106 1.36
123.0262 C7H7S+ 1 123.0263 -0.44
128.062 C10H8+ 1 128.0621 -0.62
129.0699 C10H9+ 1 129.0699 0.55
134.0185 C8H6S+ 1 134.0185 -0.14
141.0698 C11H9+ 1 141.0699 -0.21
147.0261 C9H7S+ 1 147.0263 -1.64
152.0621 C12H8+ 1 152.0621 0.22
155.0601 C10H7N2+ 1 155.0604 -1.6
164.0624 C13H8+ 1 164.0621 2.27
165.0698 C13H9+ 1 165.0699 -0.24
171.0267 C11H7S+ 1 171.0263 2.3
173.0421 C11H9S+ 1 173.0419 0.62
176.0623 C14H8+ 1 176.0621 1.17
177.0698 C14H9+ 1 177.0699 -0.54
178.0777 C14H10+ 1 178.0777 -0.27
179.0855 C14H11+ 1 179.0855 0
184.0337 C12H8S+ 1 184.0341 -2.09
189.0698 C15H9+ 1 189.0699 -0.6
190.0775 C15H10+ 1 190.0777 -1.07
191.0854 C15H11+ 1 191.0855 -0.57
192.0927 C15H12+ 1 192.0934 -3.41
197.0421 C13H9S+ 1 197.0419 0.99
201.0697 C16H9+ 1 201.0699 -0.94
202.0777 C16H10+ 1 202.0777 -0.17
203.0854 C16H11+ 1 203.0855 -0.53
208.034 C14H8S+ 1 208.0341 -0.67
209.042 C14H9S+ 1 209.0419 0.22
210.0496 C14H10S+ 1 210.0498 -0.71
215.0854 C17H11+ 1 215.0855 -0.44
216.0933 C17H12+ 1 216.0934 -0.28
217.1011 C17H13+ 1 217.1012 -0.48
221.0419 C15H9S+ 1 221.0419 -0.38
222.0497 C15H10S+ 1 222.0498 -0.37
223.0575 C15H11S+ 1 223.0576 -0.42
229.0762 C16H9N2+ 1 229.076 0.8
234.0498 C16H10S+ 1 234.0498 -0.1
235.0574 C16H11S+ 1 235.0576 -0.73
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
70.0649 48876.3 10
77.0386 34293.5 7
79.0542 68700.9 14
84.0808 35189.9 7
91.0542 1479777.8 312
103.054 77783.7 16
105.0449 46058 9
115.0542 1337385.8 282
116.062 68219.6 14
117.0698 319494.3 67
121.0108 54460.2 11
123.0262 69061.6 14
128.062 281507.9 59
129.0699 116138.5 24
134.0185 41347.7 8
141.0698 290979.3 61
147.0261 286997.5 60
152.0621 91336.4 19
155.0601 58810.4 12
164.0624 32887.6 6
165.0698 1099811.1 231
171.0267 31998.9 6
173.0421 36522.6 7
176.0623 50163.9 10
177.0698 84651.5 17
178.0777 2407892.2 507
179.0855 179142.4 37
184.0337 33026.3 6
189.0698 350975.2 74
190.0775 201516.9 42
191.0854 807444.6 170
192.0927 52399 11
197.0421 58941 12
201.0697 80367.4 16
202.0777 4737655.5 999
203.0854 1438360.4 303
208.034 304283.8 64
209.042 116778.7 24
210.0496 249927.2 52
215.0854 1040486.5 219
216.0933 355579.9 74
217.1011 732876.8 154
221.0419 3222300.5 679
222.0497 151600.8 31
223.0575 67401.6 14
229.0762 31500.5 6
234.0498 632882.6 133
235.0574 336955.8 71
//
