ACCESSION: MSBNK-HBM4EU-HB000631
RECORD_TITLE: Dosulepin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 8.175 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$SPLASH: splash10-0v4i-1590000000-76c1df7a82248419e520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.4
70.065 C4H8N+ 1 70.0651 -2.04
77.0382 C6H5+ 1 77.0386 -4.57
79.0543 C6H7+ 1 79.0542 0.65
84.0808 C5H10N+ 1 84.0808 -0.03
91.0542 C7H7+ 1 91.0542 -0.24
103.0541 C8H7+ 1 103.0542 -1.53
115.0542 C9H7+ 1 115.0542 -0.32
116.0618 C9H8+ 1 116.0621 -1.81
117.0698 C9H9+ 1 117.0699 -0.4
123.0262 C7H7S+ 1 123.0263 -0.98
128.062 C10H8+ 1 128.0621 -0.01
129.0698 C10H9+ 1 129.0699 -0.5
134.0187 C8H6S+ 1 134.0185 1.63
135.0264 C8H7S+ 1 135.0263 0.6
141.0698 C11H9+ 1 141.0699 -0.4
142.0774 C11H10+ 1 142.0777 -1.79
147.0262 C9H7S+ 1 147.0263 -0.48
152.0624 C12H8+ 1 152.0621 2.09
155.0603 C10H7N2+ 1 155.0604 -0.72
165.0699 C13H9+ 1 165.0699 0.02
166.0781 C13H10+ 1 166.0777 2.7
171.0261 C11H7S+ 1 171.0263 -1.34
173.0417 C11H9S+ 1 173.0419 -1.47
178.0777 C14H10+ 1 178.0777 -0.04
179.0855 C14H11+ 1 179.0855 -0.19
189.07 C15H9+ 1 189.0699 0.79
190.0777 C15H10+ 1 190.0777 -0.16
191.0855 C15H11+ 1 191.0855 -0.22
192.0935 C15H12+ 1 192.0934 0.58
197.042 C13H9S+ 1 197.0419 0.09
202.0777 C16H10+ 1 202.0777 0.16
203.0855 C16H11+ 1 203.0855 -0.21
204.0938 C16H12+ 1 204.0934 1.98
208.0341 C14H8S+ 1 208.0341 0.01
209.042 C14H9S+ 1 209.0419 0.24
210.0497 C14H10S+ 1 210.0498 -0.33
215.0855 C17H11+ 1 215.0855 -0.27
216.0933 C17H12+ 1 216.0934 -0.12
217.1012 C17H13+ 1 217.1012 -0.11
218.1089 C17H14+ 1 218.109 -0.45
221.0419 C15H9S+ 1 221.0419 -0.21
222.0495 C15H10S+ 1 222.0498 -1.17
223.0577 C15H11S+ 1 223.0576 0.35
234.0498 C16H10S+ 1 234.0498 -0.01
235.0575 C16H11S+ 1 235.0576 -0.59
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
58.0649 519243.7 157
70.065 55425.9 16
77.0382 28302 8
79.0543 63427.3 19
84.0808 87059.6 26
91.0542 1439169.5 436
103.0541 67152.7 20
115.0542 1257398.6 381
116.0618 61067.1 18
117.0698 755810.9 229
123.0262 200345 60
128.062 215342.3 65
129.0698 229027.6 69
134.0187 28921.6 8
135.0264 83917.5 25
141.0698 343363.6 104
142.0774 56673.2 17
147.0262 455953.2 138
152.0624 37141.7 11
155.0603 50852.1 15
165.0699 1112820.9 337
166.0781 32751.3 9
171.0261 35827.6 10
173.0417 48226.7 14
178.0777 2523905.8 766
179.0855 410139.1 124
189.07 212472.6 64
190.0777 192547.8 58
191.0855 993646.8 301
192.0935 209592 63
197.042 68082.5 20
202.0777 3148626.5 955
203.0855 2755772.5 836
204.0938 51582.8 15
208.0341 297415.4 90
209.042 159187.7 48
210.0497 638398.8 193
215.0855 589258.8 178
216.0933 301016.8 91
217.1012 1886121.2 572
218.1089 109327.5 33
221.0419 3291614.5 999
222.0495 407676.2 123
223.0577 278019.2 84
234.0498 465702.7 141
235.0575 613492.1 186
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