ACCESSION: MSBNK-BAFG-CSL2311095994
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-056r-8900000000-d5e507b4c84a1bb686e6
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  41.0348 1.5 28
  42.0445 5.3 100
  43.0504 2.1 39
  44.0584 2.2 41
  51.0309 7.6 143
  56.0572 52.8 999
  58.0719 3.5 66
  65.0434 4.1 77
  67.9757 0.7 13
  68.9848 18.5 350
  69.9921 1 18
  70.0696 7.4 140
  70.9992 0.6 11
  71.0781 32 605
  74.0191 3.5 66
  75.0265 10.8 204
  76.0356 1 18
  77.043 28.9 546
  78.0495 0.7 13
  81.9905 5.9 111
  84.085 1.9 35
  86.0196 1 18
  86.0997 11.6 219
  87.0265 2.2 41
  88.035 1.6 30
  89.0425 8.1 153
  91.0587 1 18
  92.9826 2.5 47
  94.9977 1.6 30
  98.0174 1.2 22
  99.0255 1.6 30
  100.0322 1.4 26
  100.0487 0.7 13
  101.0412 11.6 219
  102.0356 2 37
  102.049 2.9 54
  103.0573 2 37
  107.0006 0.6 11
  108.0039 4.5 85
  109.0139 1.7 32
  112.0348 0.6 11
  113.0407 7.6 143
  114.0362 1.5 28
  114.0485 1.2 22
  115.0556 3.5 66
  116.0508 1.3 24
  121.0149 2.1 39
  124.0313 0.6 11
  125.0406 4.3 81
  126.0489 19.7 372
  127.0567 16.1 304
  128.051 12.7 240
  129.0461 1 18
  130.0673 1.9 35
  137.0408 2.7 51
  138.0372 0.6 11
  138.0508 1.4 26
  139.056 12.7 240
  140.052 14.3 270
  140.0769 0.8 15
  145.0138 1.8 34
  146.0115 1.7 32
  150.0495 4.7 88
  151.0575 8.1 153
  152.0583 12.1 228
  153.0596 8.5 160
  154.0673 2.2 41
  158.0216 0.7 13
  159.0153 0.9 17
  162.0496 0.9 17
  163.0566 4.3 81
  164.053 6 113
  165.0712 3.7 70
  166.0681 3.5 66
  169.0154 2.7 51
  170.0207 2.1 39
  171.0299 2 37
  175.0604 0.6 11
  176.0642 1.6 30
  177.0621 2.2 41
  178.0696 4.8 90
  179.0754 1 18
  188.0566 0.6 11
  189.0611 1 18
  190.0689 3.7 70
  191.0785 1.6 30
  195.0292 2.4 45
  196.0243 7.2 136
  197.0319 3.6 68
  202.0665 0.7 13
  203.0799 0.8 15
  204.0834 1.1 20
  222.0407 4.1 77
  223.0486 1.7 32
//