MassBank Record: MSBNK-UFZ-WANA0613155BE0PH
ACCESSION: MSBNK-UFZ-WANA0613155BE0PH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Promethazin
CH$NAME: Promethazine
CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N2S
CH$EXACT_MASS: 284.13471964
CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
CH$LINK: CAS
58-33-3
CH$LINK: CHEBI
8461
CH$LINK: KEGG
C07404
CH$LINK: PUBCHEM
CID:4927
CH$LINK: INCHIKEY
PWWVAXIEGOYWEE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4758
CH$LINK: COMPTOX
DTXSID7023518
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
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 8.263 min
MS$FOCUSED_ION: BASE_PEAK 285.1423
MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6471145.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-000i-9300000000-9c1c9241d85156f09797
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0729 C4H9N+ 1 71.073 -0.26
84.081 C5H10N+ 1 84.0808 2.36
86.0965 C5H12N+ 1 86.0964 1.08
105.07 C8H9+ 1 105.0699 1.1
162.0374 C9H8NS+ 1 162.0372 1.01
198.0374 C12H8NS+ 1 198.0372 0.97
206.0966 C15H12N+ 1 206.0964 0.73
207.1047 C15H13N+ 1 207.1043 2.29
225.0609 C14H11NS+ 1 225.0607 0.91
240.0843 C15H14NS+ 1 240.0841 0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
71.0729 20065.8 34
84.081 4579.8 7
86.0965 584604.4 999
105.07 5317.3 9
162.0374 11873.4 20
198.0374 211126.1 360
206.0966 3200.4 5
207.1047 5845.3 9
225.0609 12784.9 21
240.0843 21842.3 37
//