ACCESSION: MSBNK-Athens_Univ-AU250503
RECORD_TITLE: Promethazin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.324 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$FOCUSED_ION: BASE_PEAK 285.1418
MS$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$SPLASH: splash10-0002-0920000000-4ce8b67a1475b8d1b3a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0201 C7H6NS+ 2 136.0215 -10.42
  154.0643 C11H8N+ 1 154.0651 -5.23
  162.0355 C9H8NS+ 2 162.0372 -10.57
  163.0397 C8[13]CH8NS+ 1 163.0411 -8.7
  171.0246 C11H7S+ 2 171.0263 -9.64
  198.0362 C12H8NS+ 2 198.0372 -4.83
  199.0393 C11[13]CH8NS+ 1 199.0411 -8.97
  200.032 C12H8N[34]S+ 1 200.0335 -7.91
  206.095 C15H12N+ 2 206.0964 -6.79
  207.1028 C15H13N+ 2 207.1043 -7.02
  208.1084 C15H14N+ 1 208.1121 -17.89
  224.0515 C14H10NS+ 2 224.0528 -6.19
  225.0595 C17H7N+ 2 225.0573 9.9
  226.0621 C16[13]CH7N+ 1 226.0612 3.89
  239.0746 C15H13NS+ 1 239.0763 -7.17
  240.0832 C15H14NS+ 1 240.0841 -3.77
  241.0866 C14[13]CH14NS+ 1 241.0881 -5.85
  242.08 C15H14N[34]S+ 1 242.0805 -2.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  136.0201 1724 6
  154.0643 3112 12
  162.0355 14240 56
  163.0397 1636 6
  171.0246 1708 6
  198.0362 249820 999
  199.0393 42060 168
  200.032 12584 50
  206.095 4576 18
  207.1028 7296 29
  208.1084 3392 13
  224.0515 3048 12
  225.0595 14144 56
  226.0621 1888 7
  239.0746 1776 7
  240.0832 46040 184
  241.0866 7736 30
  242.08 1808 7
//