ACCESSION: MSBNK-UFZ-WANA061325AF82PH
RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000j-9500000000-e549c4945dfdf18ca514
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0648 C4H8N+ 1 70.0651 -4.89
  71.0726 C4H9N+ 1 71.073 -4.88
  84.0805 C5H10N+ 1 84.0808 -2.96
  86.0961 C5H12N+ 1 86.0964 -3.52
  91.054 C7H7+ 1 91.0542 -2.08
  105.0695 C8H9+ 1 105.0699 -3.13
  106.0649 C7H8N+ 1 106.0651 -2
  109.0104 C6H5S+ 1 109.0106 -2.62
  124.0214 C6H6NS+ 1 124.0215 -1.04
  130.0647 C9H8N+ 1 130.0651 -3.46
  131.0725 C9H9N+ 1 131.073 -3.78
  136.021 C7H6NS+ 1 136.0215 -3.97
  148.0213 C8H6NS+ 1 148.0215 -1.96
  154.0647 C11H8N+ 1 154.0651 -3.02
  162.0367 C9H8NS+ 1 162.0372 -3.19
  166.0647 C12H8N+ 1 166.0651 -2.73
  167.0724 C12H9N+ 1 167.073 -3.44
  171.0259 C11H7S+ 1 171.0263 -2.56
  180.0808 C13H10N+ 1 180.0808 -0.03
  193.0882 C14H11N+ 1 193.0886 -2.19
  197.0288 C12H7NS+ 1 197.0294 -2.82
  198.0366 C12H8NS+ 1 198.0372 -2.8
  206.0958 C15H12N+ 1 206.0964 -3.22
  207.1036 C15H13N+ 1 207.1043 -2.9
  208.1114 C15H14N+ 1 208.1121 -3.4
  212.0519 C13H10NS+ 1 212.0528 -4.32
  224.0522 C14H10NS+ 1 224.0528 -2.78
  225.0601 C14H11NS+ 1 225.0607 -2.42
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  70.0648 32341.4 9
  71.0726 1368165.8 403
  84.0805 151732.3 44
  86.0961 3387923 999
  91.054 12961.8 3
  105.0695 108174.8 31
  106.0649 6742.4 1
  109.0104 42232.2 12
  124.0214 10673.4 3
  130.0647 27818.2 8
  131.0725 8599 2
  136.021 23944.6 7
  148.0213 9837.7 2
  154.0647 356391.9 105
  162.0367 62098.3 18
  166.0647 60056.6 17
  167.0724 22094.7 6
  171.0259 94367.3 27
  180.0808 13367.4 3
  193.0882 49528.1 14
  197.0288 94098.6 27
  198.0366 2042613.9 602
  206.0958 110699.8 32
  207.1036 16918.6 4
  208.1114 8999.8 2
  212.0519 6287.3 1
  224.0522 144762 42
  225.0601 90416.7 26
//