ACCESSION: MSBNK-UFZ-WANA0613213166PH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 8.146 min

MS$FOCUSED_ION: BASE_PEAK 285.142
MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19886328
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$SPLASH: splash10-000i-9400000000-8791a65692397e58bc13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0648 C4H8N+ 1 70.0651 -4.57
  71.0726 C4H9N+ 1 71.073 -4.99
  84.0805 C5H10N+ 1 84.0808 -3.24
  86.0961 C5H12N+ 1 86.0964 -3.87
  105.0695 C8H9+ 1 105.0699 -3.64
  106.0647 C7H8N+ 1 106.0651 -3.87
  109.0103 C6H5S+ 1 109.0106 -3.53
  130.0649 C9H8N+ 1 130.0651 -1.82
  131.0723 C9H9N+ 1 131.073 -4.83
  136.0211 C7H6NS+ 1 136.0215 -3.41
  148.0213 C8H6NS+ 1 148.0215 -1.86
  154.0645 C11H8N+ 1 154.0651 -4.01
  162.0367 C9H8NS+ 1 162.0372 -3.28
  180.0806 C13H10N+ 1 180.0808 -1.22
  193.0894 C14H11N+ 1 193.0886 4.13
  197.0286 C12H7NS+ 1 197.0294 -3.98
  198.0366 C12H8NS+ 1 198.0372 -3.11
  206.0958 C15H12N+ 1 206.0964 -3
  207.1038 C15H13N+ 1 207.1043 -2.24
  208.1119 C15H14N+ 1 208.1121 -0.68
  224.0523 C14H10NS+ 1 224.0528 -2.44
  225.0599 C14H11NS+ 1 225.0607 -3.51
  240.0834 C15H14NS+ 1 240.0841 -2.96
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.0648 10888.1 2
  71.0726 477241.1 92
  84.0805 72782 14
  86.0961 5168353 999
  105.0695 89314.3 17
  106.0647 11629 2
  109.0103 14889.2 2
  130.0649 10756.7 2
  131.0723 10748.2 2
  136.0211 29634.6 5
  148.0213 10792.8 2
  154.0645 28209 5
  162.0367 126893.9 24
  180.0806 7520.6 1
  193.0894 5289.9 1
  197.0286 7495.5 1
  198.0366 2305026.8 445
  206.0958 67097.3 12
  207.1038 54038.7 10
  208.1119 16869 3
  224.0523 51931.4 10
  225.0599 174838.4 33
  240.0834 87823.6 16
//