ACCESSION: MSBNK-UFZ-WANA061313D9F1PH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-000i-9200000000-11818dbafe4fc25e7ad0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0729 C4H9N+ 1 71.073 -0.79
  84.0808 C5H10N+ 1 84.0808 0.45
  86.0964 C5H12N+ 1 86.0964 0.28
  105.0701 C8H9+ 1 105.0699 2.19
  162.0372 C9H8NS+ 1 162.0372 0.26
  198.0373 C12H8NS+ 1 198.0372 0.44
  206.0968 C15H12N+ 1 206.0964 1.62
  207.1043 C15H13N+ 1 207.1043 0.08
  225.0608 C14H11NS+ 1 225.0607 0.78
  240.0842 C15H14NS+ 1 240.0841 0.08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0729 8749.8 10
  84.0808 1577.1 1
  86.0964 802071 999
  105.0701 1845 2
  162.0372 9174.9 11
  198.0373 237950.2 296
  206.0968 1696.8 2
  207.1043 3963.6 4
  225.0608 8126.9 10
  240.0842 58212.5 72
//