ACCESSION: MSBNK-HBM4EU-HB000651
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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 8.166 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1468
MS$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$SPLASH: splash10-0uxr-1790000000-58ac7ac623a7934a9560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.02
65.0384 C5H5+ 1 65.0386 -2.9
77.0385 C6H5+ 1 77.0386 -0.46
89.0387 C7H5+ 1 89.0386 0.84
91.0542 C7H7+ 1 91.0542 -0.09
102.0463 C8H6+ 1 102.0464 -0.74
103.0543 C8H7+ 1 103.0542 0.44
105.0447 C6H5N2+ 1 105.0447 0.14
115.0542 C9H7+ 1 115.0542 -0.2
127.0538 C10H7+ 1 127.0542 -3.25
128.062 C10H8+ 1 128.0621 -0.06
134.0184 C8H6S+ 1 134.0185 -0.26
139.0543 C11H7+ 1 139.0542 0.61
141.0699 C11H9+ 1 141.0699 -0.05
151.0545 C12H7+ 1 151.0542 1.61
152.0621 C12H8+ 1 152.0621 0
155.0598 C10H7N2+ 1 155.0604 -3.5
163.0544 C13H7+ 1 163.0542 0.8
164.0621 C13H8+ 1 164.0621 0.52
165.0698 C13H9+ 1 165.0699 -0.21
169.0647 C12H9O+ 1 169.0648 -0.75
176.0621 C14H8+ 1 176.0621 0.07
177.0699 C14H9+ 1 177.0699 -0.09
178.0777 C14H10+ 1 178.0777 0.01
179.06 C12H7N2+ 1 179.0604 -2.08
187.0537 C15H7+ 1 187.0542 -2.95
188.0624 C15H8+ 1 188.0621 2.03
189.0699 C15H9+ 1 189.0699 0.17
191.0858 C15H11+ 1 191.0855 1.22
200.0621 C16H8+ 1 200.0621 0.28
201.0699 C16H9+ 1 201.0699 0.14
202.0777 C16H10+ 1 202.0777 0.16
208.0346 C14H8S+ 1 208.0341 2.29
213.0701 C17H9+ 1 213.0699 0.92
214.0779 C17H10+ 1 214.0777 1.08
215.0855 C17H11+ 1 215.0855 -0.26
219.0261 C15H7S+ 1 219.0263 -0.77
219.0806 C16H11O+ 1 219.0804 0.81
220.0342 C15H8S+ 1 220.0341 0.56
221.0419 C15H9S+ 1 221.0419 -0.18
229.0759 C16H9N2+ 1 229.076 -0.46
232.0343 C16H8S+ 1 232.0341 0.61
233.0416 C16H9S+ 1 233.0419 -1.61
234.0498 C16H10S+ 1 234.0498 0.11
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
58.0649 122461 42
65.0384 239736.6 83
77.0385 93563.7 32
89.0387 97254.7 33
91.0542 679900.9 236
102.0463 53090.6 18
103.0543 38623.1 13
105.0447 116299.2 40
115.0542 814414.2 282
127.0538 26292.8 9
128.062 243150.3 84
134.0184 39682.2 13
139.0543 162209.9 56
141.0699 76368.6 26
151.0545 131701.9 45
152.0621 484229.5 168
155.0598 66413.8 23
163.0544 128746.7 44
164.0621 171281.7 59
165.0698 644644.2 223
169.0647 48018.3 16
176.0621 656191.1 227
177.0699 264899.5 91
178.0777 609157.4 211
179.06 65026.7 22
187.0537 38701.1 13
188.0624 57202.8 19
189.0699 861092.7 299
191.0858 69039.8 23
200.0621 432686.6 150
201.0699 529357.4 183
202.0777 2876672 999
208.0346 153474.7 53
213.0701 142797.8 49
214.0779 38741.4 13
215.0855 1042800.4 362
219.0261 124909.5 43
219.0806 81857.8 28
220.0342 193716.1 67
221.0419 1106339.2 384
229.0759 50665 17
232.0343 42966.9 14
233.0416 38839 13
234.0498 239931.5 83
//
