ACCESSION: MSBNK-Athens_Univ-AU250504
RECORD_TITLE: Promethazin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.334 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$FOCUSED_ION: BASE_PEAK 285.1416
MS$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$SPLASH: splash10-0002-0910000000-8b4b656cb34fbfa56f63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0646 C9H8N+ 1 130.0651 -4.02
  136.0206 C7H6NS+ 2 136.0215 -7
  154.0639 C11H8N+ 1 154.0651 -8.22
  155.0661 C10[13]CH8N+ 1 155.069 -18.9
  162.036 C12H4N+ 2 162.0338 13.54
  163.0391 C11[13]CH4N+ 1 163.0377 8.29
  166.0646 C12H8N+ 2 166.0651 -3.1
  171.0251 C11H7S+ 2 171.0263 -6.98
  180.0798 C13H10N+ 2 180.0808 -5.38
  193.087 C14H11N+ 1 193.0886 -8.14
  197.0284 C12H7NS+ 2 197.0294 -5.03
  198.0364 C12H8NS+ 2 198.0372 -3.87
  199.0399 C11[13]CH8NS+ 1 199.0411 -5.97
  200.0326 C12H8N[34]S+ 1 200.0335 -4.63
  206.0958 C15H12N+ 2 206.0964 -3.14
  207.1018 C15H13N+ 1 207.1043 -12.05
  208.1097 C15H14N+ 1 208.1121 -11.3
  224.0518 C14H10NS+ 2 224.0528 -4.6
  225.0593 C14H11NS+ 2 225.0607 -6.03
  226.0631 C13[13]CH11NS+ 1 226.0646 -6.59
  239.0751 C15H13NS+ 1 239.0763 -5.03
  240.0838 C15H14NS+ 1 240.0841 -1.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  130.0646 2204 8
  136.0206 3248 12
  154.0639 18228 67
  155.0661 2120 7
  162.036 12660 47
  163.0391 1696 6
  166.0646 3192 11
  171.0251 5192 19
  180.0798 1840 6
  193.087 3664 13
  197.0284 6152 22
  198.0364 268208 999
  199.0399 44848 167
  200.0326 11172 41
  206.0958 11028 41
  207.1018 7788 29
  208.1097 3344 12
  224.0518 10904 40
  225.0593 20616 76
  226.0631 3392 12
  239.0751 1468 5
  240.0838 6276 23
//