ACCESSION: MSBNK-UFZ-WANA0613237762PH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-000j-9400000000-72fd3fa43fc15cdfb98e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -3.59
  71.0726 C4H9N+ 1 71.073 -4.99
  84.0805 C5H10N+ 1 84.0808 -3.15
  86.0961 C5H12N+ 1 86.0964 -3.69
  91.0539 C7H7+ 1 91.0542 -3.67
  105.0695 C8H9+ 1 105.0699 -3.57
  109.0103 C6H5S+ 1 109.0106 -2.97
  124.0212 C6H6NS+ 1 124.0215 -2.46
  130.0647 C9H8N+ 1 130.0651 -3.23
  131.0727 C9H9N+ 1 131.073 -1.57
  136.0211 C7H6NS+ 1 136.0215 -3.19
  148.021 C8H6NS+ 1 148.0215 -3.51
  154.0646 C11H8N+ 1 154.0651 -3.12
  162.0367 C9H8NS+ 1 162.0372 -3.19
  166.0647 C12H8N+ 1 166.0651 -2.27
  167.0734 C12H9N+ 1 167.073 2.41
  171.0258 C11H7S+ 1 171.0263 -2.65
  180.0802 C13H10N+ 1 180.0808 -3.42
  193.088 C14H11N+ 1 193.0886 -2.9
  197.0288 C12H7NS+ 1 197.0294 -2.9
  198.0366 C12H8NS+ 1 198.0372 -2.88
  206.0958 C15H12N+ 1 206.0964 -3.22
  207.1039 C15H13N+ 1 207.1043 -1.87
  208.1114 C15H14N+ 1 208.1121 -3.32
  212.0523 C13H10NS+ 1 212.0528 -2.37
  224.0522 C14H10NS+ 1 224.0528 -2.71
  225.06 C14H11NS+ 1 225.0607 -2.9
  240.0841 C15H14NS+ 1 240.0841 -0.03
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  70.0649 18095.2 3
  71.0726 965714.4 212
  84.0805 121732.8 26
  86.0961 4543276.5 999
  91.0539 8309.3 1
  105.0695 126055 27
  109.0103 27679 6
  124.0212 6295.3 1
  130.0647 22774.8 5
  131.0727 11185.6 2
  136.0211 23161.2 5
  148.021 11626.2 2
  154.0646 152842.6 33
  162.0367 110636.6 24
  166.0647 20226.2 4
  167.0734 6230.2 1
  171.0258 39491.7 8
  180.0802 8204.5 1
  193.088 29222.3 6
  197.0288 32019.1 7
  198.0366 2459107.5 540
  206.0958 111760.5 24
  207.1039 42469.8 9
  208.1114 14996.3 3
  212.0523 9311.9 2
  224.0522 116834.7 25
  225.06 145919.4 32
  240.0841 24775.5 5
//