ACCESSION: MSBNK-BAFG-CSL2311095993
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-056r-9500000000-7f27116477070e18b40d
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  42.0443 5.1 130
  43.0507 0.8 20
  43.0592 0.4 10
  44.0573 2 51
  51.0309 10.7 274
  54.04 0.4 10
  56.0574 39 999
  58.0709 3 76
  60.0091 0.4 10
  63.0519 0.8 20
  65.044 2.5 64
  67.9775 1.2 30
  68.9852 23.1 591
  69.9932 0.7 17
  70.071 4.7 120
  71.078 10.1 258
  72.0882 0.6 15
  73.0123 0.6 15
  74.0196 9.6 245
  74.046 0.5 12
  75.0274 15.9 407
  76.0225 0.5 12
  76.0357 2.2 56
  77.0434 22.6 578
  78.0504 1.2 30
  81.9903 4.5 115
  84.085 0.5 12
  85.0111 0.6 15
  86.0179 3.3 84
  86.0995 1.4 35
  86.1144 0.5 12
  87.0261 4.9 125
  88.0211 0.5 12
  88.0337 2.3 58
  89.0423 8.5 217
  90.0491 0.4 10
  92.9821 4.5 115
  94.9986 1.3 33
  98.0174 3.7 94
  99.0249 3.8 97
  100.0322 1.4 35
  101.0407 6.1 156
  102.0362 1.1 28
  102.0477 1.8 46
  103.0591 1 25
  106.9959 0.6 15
  108.0061 1.6 40
  109.0145 0.8 20
  110.0176 0.8 20
  111.025 1.3 33
  112.0339 0.6 15
  113.0403 7.4 189
  114.037 1.9 48
  114.0483 0.5 12
  115.0563 2.7 69
  121.0135 1.3 33
  124.0306 0.4 10
  125.0407 5.2 133
  126.0485 13.3 340
  127.0425 2 51
  127.0563 4.2 107
  128.0524 2.3 58
  137.0407 2.7 69
  138.0473 1.7 43
  139.0569 6.2 158
  140.0512 5.7 146
  145.0112 0.7 17
  146.0073 0.7 17
  149.039 0.8 20
  150.0489 6.6 169
  151.0559 6.6 169
  152.0574 7.5 192
  153.0587 2.5 64
  154.0694 0.4 10
  162.0489 1.1 28
  163.0558 5.2 133
  164.0525 3.3 84
  164.0803 0.6 15
  165.0721 0.8 20
  166.0724 0.4 10
  169.0139 1.8 46
  170.0261 0.5 12
  171.0281 1 25
  175.0543 0.5 12
  176.0615 1.8 46
  177.0601 1.7 43
  178.0662 1.3 33
  188.0557 1.1 28
  189.0648 0.8 20
  190.0708 2.2 56
  191.0747 0.5 12
  195.0265 0.9 23
  196.0248 1.6 40
  197.0435 0.5 12
  202.0693 0.5 12
  222.0424 1.1 28
//