ACCESSION: MSBNK-BAFG-CSL2311095995
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-056r-7900000000-26213c418c01ca59be0c
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  41.0361 1.4 24
  42.0448 6.1 104
  43.0548 0.7 12
  44.0569 2.3 39
  51.0314 3.9 67
  56.0578 58.1 999
  58.0719 3 51
  65.0432 5.1 87
  68.9847 12.8 220
  69.0226 0.6 10
  69.993 0.9 15
  70.0705 9.5 163
  70.9987 0.7 12
  71.0787 46.4 797
  74.02 1.8 30
  75.0281 7.6 130
  76.0344 0.8 13
  77.0433 26.1 448
  79.0596 0.9 15
  81.99 5 85
  84.0848 4.3 73
  86.0176 0.6 10
  86.1009 23 395
  87.0294 1.9 32
  88.0349 1.6 27
  89.0424 7.9 135
  90.0495 1.2 20
  91.0579 1.3 22
  92.9825 1.4 24
  92.9931 0.6 10
  94.9986 1.9 32
  98.0174 0.6 10
  99.0247 1.3 22
  100.0322 0.7 12
  101.041 14.9 256
  102.036 1.3 22
  102.0491 2.2 37
  103.0572 2.1 36
  104.0503 0.7 12
  108.0044 5 85
  109.0145 2.2 37
  113.0413 7 120
  114.0357 1.2 20
  114.0489 1.1 18
  115.0566 5.1 87
  116.0529 1.7 29
  120.0065 0.7 12
  121.0137 2.7 46
  125.0416 3.5 60
  126.0491 18.2 312
  127.057 30.2 519
  127.0896 0.9 15
  128.0525 19.7 338
  129.0468 1.5 25
  130.0683 3.4 58
  134.0185 0.9 15
  137.0426 2.4 41
  138.0483 1.7 29
  139.0566 13.2 226
  140.0534 18 309
  145.0145 1.8 30
  146.009 0.9 15
  150.0497 2.5 42
  151.0567 6.6 113
  152.06 11.3 194
  153.0612 12.5 214
  153.0858 0.6 10
  154.0683 8.4 144
  159.0176 2.1 36
  163.0588 3.6 61
  164.0538 9.5 163
  165.0718 6.2 106
  166.068 6.8 116
  167.0746 2.4 41
  169.0141 3.6 61
  170.0217 2.7 46
  171.0288 5.1 87
  172.026 1 17
  176.0669 1.9 32
  177.0604 2.8 48
  178.0724 4.4 75
  179.0765 2.4 41
  180.084 1.1 18
  189.0675 0.6 10
  190.0683 3.7 63
  191.0767 2.6 44
  195.0281 1.9 32
  196.0256 12.2 209
  197.0331 9.5 163
  198.0405 0.9 15
  203.0774 1 17
  204.0862 2.2 37
  222.0418 5.7 98
  223.0498 5.1 87
//