ACCESSION: MSBNK-BAFG-CSL2311096001
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Promethazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₀N₂S
CH$EXACT_MASS: 284.1347
CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C
CH$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: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.995 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0072-5910000000-be430a611f632a0b1c15
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0434 2.1 10
  44.059 3 15
  56.0575 45.6 238
  58.073 5.8 30
  70.0707 9.2 48
  71.0795 110.8 579
  77.0424 5.6 29
  79.0583 2.4 12
  84.0849 14 73
  86.1015 133.5 697
  91.0581 2.3 12
  103.0589 3.4 17
  105.0726 4.8 25
  109.0137 8.5 44
  121.0132 2.2 11
  127.0566 20.4 106
  128.0517 22.7 118
  130.0672 7.7 40
  136.0221 2 10
  140.0516 3.4 17
  153.0601 5 26
  154.0689 104.6 546
  162.04 4.6 24
  164.0577 2 10
  165.0724 5.9 30
  166.0686 28.7 150
  167.0758 7.1 37
  171.0297 36.3 189
  172.0234 4.7 24
  178.0798 2.8 14
  180.0839 4.4 23
  191.074 1.9 9
  192.085 2.5 13
  193.0921 11.6 60
  196.0259 7.5 39
  197.034 48.2 251
  198.0418 191.1 999
  199.0479 3.9 20
  204.0883 2.3 12
  206.1002 16.4 85
  223.0494 16.5 86
  224.0569 23.6 123
  225.0651 4.6 24
//