MassBank Record: MSBNK-HBM4EU-HB002325
ACCESSION: MSBNK-HBM4EU-HB002325
RECORD_TITLE: Dothiepin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2020.02.20
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
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$NAME: Dothiepin
CH$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: LTQ Orbitrap XL Thermo Fisher 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 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01b9-0290000000-5f5e540a69a6cb2fd0f9
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.0479 10998.3 3
57.0585 15404.2 4
57.0665 9803 3
57.0785 12564.7 3
58.065 290390.5 78
84.0807 61041.7 16
91.0542 449009.7 121
115.0543 21176.2 6
117.0699 1315381.8 354
123.0264 654988.7 176
129.07 88505.8 24
135.0263 73327.9 20
137.0418 13024.9 4
141.07 136125.3 37
142.0777 120613.4 32
147.0264 840003 226
159.0268 11217.3 3
165.07 39898.9 11
173.0421 238539.4 64
178.0778 137873.6 37
179.0857 72670.9 20
191.0857 385692.7 104
192.0935 282476.8 76
202.0776 59672 16
203.0858 282428.6 76
204.0935 93320.1 25
205.1011 60039.5 16
209.0422 945160.2 254
210.0501 173128.9 47
211.058 60844.9 16
215.0845 8741.4 2
217.1016 791314.4 213
218.1094 3711867.3 999
221.0423 278137.6 75
222.0502 974283.5 262
223.058 3545223 954
225.0735 2087446.5 562
235.0579 43298.9 12
236.0657 736356.5 198
249.0734 108007.9 29
251.0893 1264380.8 340
253.105 45915.8 12
296.1468 826061.2 222
//