MassBank Record: MSBNK-HBM4EU-HB002526
ACCESSION: MSBNK-HBM4EU-HB002526
RECORD_TITLE: Dothiepin; LC-ESI-QTOF; MS2; CE: 45 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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)
COMMENT: Flow Injection
CH$NAME: Dothiepin
CH$NAME: 3-(Dibenzo[b,e]thiepin-11(6H)-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=C2CSC2=C1C=CC=C2
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$LINK: COMPTOX
DTXSID2022961
CH$LINK: INCHIKEY
PHTUQLWOUWZIMZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3155
AC$INSTRUMENT: 6587 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0v4i-1590000000-7cdce99442bee7533a56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
44.9798 25748.7 103
58.0655 41320 165
65.0387 15390.6 61
91.054 81143 323
115.0537 76057.4 303
117.0694 23048.7 92
128.0618 16430.3 65
141.0694 17075.5 68
147.0254 19801.7 79
152.0613 13706.8 55
165.0691 72793.1 290
176.0613 14785.8 59
178.0769 138006.5 550
189.0692 33740.9 134
190.0758 15961.6 64
191.0844 39332.4 157
201.0699 19327.5 77
202.0772 250641.6 999
203.0842 110949.8 442
208.0332 18133.9 72
210.0489 22583.1 90
215.0849 57403.7 229
216.0918 17941.4 72
217.1002 48559.3 194
221.0412 196475.2 783
223.0568 15092.6 60
234.0488 32230 128
235.0561 22480.3 90
//
system version 2.2.6-SNAPSHOT