ACCESSION: MSBNK-UFZ-WANA061311C9CFPH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-000i-9200000000-569134010e2fd6ea01c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0728 C4H9N+ 1 71.073 -2.19
  84.0807 C5H10N+ 1 84.0808 -0.64
  86.0963 C5H12N+ 1 86.0964 -1.14
  162.0369 C9H8NS+ 1 162.0372 -1.91
  198.0371 C12H8NS+ 1 198.0372 -0.72
  225.0611 C14H11NS+ 1 225.0607 2
  240.0839 C15H14NS+ 1 240.0841 -0.94
  285.1418 C17H21N2S+ 1 285.142 -0.51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  71.0728 7515.1 6
  84.0807 2064.3 1
  86.0963 1137766.5 999
  162.0369 2209.3 1
  198.0371 292992.2 257
  225.0611 1610.1 1
  240.0839 99083.6 86
  285.1418 9038.5 7
//