ACCESSION: MSBNK-BAFG-CSL2311096000
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fms-5900000000-ff0baca66932e9c7e753
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  42.0444 3.9 41
  43.0522 3.7 39
  44.0579 2.3 24
  56.0572 52.8 565
  58.071 3.7 39
  65.0434 1.9 20
  68.9837 2 21
  70.0691 10.5 112
  71.0001 1.3 13
  71.0788 93.3 999
  77.0424 9.9 106
  79.0585 2.5 26
  84.0843 11.3 120
  86.1008 88.2 944
  89.0437 1.7 18
  91.0566 2 21
  101.0403 3.1 33
  101.0529 1 10
  103.0574 3.4 36
  105.0715 2.8 29
  108.0055 3 32
  109.0128 6.2 66
  115.0565 2.6 27
  116.0541 1.1 11
  121.0127 2.3 24
  126.0485 2.8 29
  127.0563 36.5 390
  128.052 34.4 368
  130.0677 7.7 82
  136.0241 1.6 17
  138.0494 1.2 12
  139.0572 6.1 65
  140.0515 9 96
  145.0156 1 10
  146.0071 0.9 9
  147.0284 0.9 9
  148.0255 1.7 18
  151.0562 1.5 16
  152.0583 5.6 59
  153.061 9.6 102
  154.0688 88.9 951
  159.0162 2.5 26
  164.0509 2.1 22
  165.0704 7.2 77
  166.0681 29.5 315
  167.0761 7.7 82
  170.0223 3.8 40
  171.0289 30.8 329
  172.0255 7.5 80
  178.0749 6.2 66
  179.0812 2.4 25
  180.0838 4.1 43
  190.0685 1.4 14
  191.0759 3.2 34
  192.0849 2.5 26
  193.0922 6.4 68
  196.0254 11.5 123
  197.0326 47 503
  198.0408 65.9 705
  199.0518 1.2 12
  204.084 4.1 43
  206.1005 6.9 73
  222.0425 2.7 28
  223.0494 22.6 241
  224.0568 10.8 115
  225.0632 1 10
//