ACCESSION: MSBNK-Athens_Univ-AU250506
RECORD_TITLE: Promethazin; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.6 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2505

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: 284.1347196
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$LINK: CAS 60-87-7
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.322 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 285.1415
MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000j-9620000000-89948b2ac64180bc41c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0489 C3H6N+ 1 56.0495 -9.83
  58.0643 C3H8N+ 1 58.0651 -14.78
  71.0725 C4H9N+ 1 71.073 -6.53
  84.0805 C5H10N+ 1 84.0808 -2.92
  86.0964 C5H12N+ 1 86.0964 0.08
  87.0997 C4[13]CH12N+ 1 87.1003 -7.6
  162.0355 C12H4N+ 2 162.0338 10.37
  198.0364 C12H8NS+ 2 198.0372 -4.15
  199.039 C11[13]CH8NS+ 1 199.0411 -10.59
  200.032 C12H8N[34]S+ 1 200.0335 -7.79
  206.095 C15H12N+ 2 206.0964 -6.7
  207.1026 C15H13N+ 2 207.1043 -8.06
  225.0591 C14H11NS+ 2 225.0607 -6.99
  240.0833 C15H14NS+ 1 240.0841 -3.34
  241.086 C14[13]CH14NS+ 1 241.0881 -8.68
  242.0807 C15H14N[34]S+ 1 242.0805 0.96
  285.1412 C17H21N2S+ 1 285.142 -2.86
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0489 3612 10
  58.0643 1912 5
  71.0725 21304 59
  84.0805 2576 7
  86.0964 355284 999
  87.0997 17900 50
  162.0355 8028 22
  198.0364 225964 635
  199.039 43468 122
  200.032 8864 24
  206.095 2632 7
  207.1026 4920 13
  225.0591 8952 25
  240.0833 76440 214
  241.086 10808 30
  242.0807 2588 7
  285.1412 10184 28
//