ACCESSION: MSBNK-BAFG-CSL2311096005
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-05di-6900000000-9cc1d6a040dcdfd74390
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  42.0442 5.7 86
  43.0522 4.3 65
  44.0589 3.2 48
  51.0299 2.8 42
  54.0408 0.7 10
  56.0574 61.9 941
  58.071 4.1 62
  65.0433 4.6 69
  68.9848 10.1 153
  69.9912 0.8 12
  70.0699 10.6 161
  70.9993 1 15
  71.0785 65.7 999
  74.0196 1.1 16
  75.0268 4.5 68
  77.043 25.3 384
  77.068 0.8 12
  78.0507 1 15
  79.059 1.3 19
  81.991 4.2 63
  84.0834 6.1 92
  86.1 43.7 664
  87.0266 0.7 10
  89.0418 5 76
  90.0488 1.2 18
  91.0572 1.9 28
  92.9842 1.2 18
  94.9972 1.4 21
  96.0055 1.1 16
  101.0412 12.8 194
  102.0356 1 15
  102.0472 1.1 16
  103.0562 4.4 66
  104.0527 1 15
  108.0048 5.3 80
  109.0122 3.2 48
  113.0407 4.8 72
  114.0483 0.9 13
  115.0565 6.1 92
  116.0519 1.8 27
  117.0589 1.1 16
  120.0057 0.7 10
  121.0119 4.4 66
  122.0076 0.8 12
  125.041 3 45
  126.0492 14.7 223
  126.087 0.7 10
  127.0565 47 714
  128.0521 35.1 533
  129.0489 2.2 33
  130.0668 5.7 86
  132.0052 0.7 10
  134.0218 1.8 27
  137.0409 1.6 24
  138.0483 1.7 25
  139.056 13.6 206
  140.0517 20 304
  145.0124 2.7 41
  146.0092 1.8 27
  148.0233 0.8 12
  150.0466 0.8 12
  151.0562 4.7 71
  152.0593 12.8 194
  153.0602 18.6 282
  154.0675 27 410
  155.0626 0.7 10
  159.0156 2.4 36
  163.0585 2.6 39
  164.0523 8.8 133
  165.0711 8.6 130
  166.0677 14.2 215
  167.0751 4.7 71
  169.0115 2.7 41
  170.02 4.8 72
  171.0295 12.1 183
  172.0235 3.3 50
  176.0646 1.4 21
  177.0627 2.3 34
  178.073 6.3 95
  179.0737 2.9 44
  180.0828 1.3 19
  190.067 3.4 51
  191.0763 3.8 57
  192.0836 1.9 28
  193.0908 1.3 19
  195.0304 2.2 33
  196.0241 15.3 232
  197.0326 21.4 325
  198.0402 6 91
  203.0759 0.7 10
  204.0836 5 76
  222.0412 8.1 123
  223.0483 13.5 205
  224.0611 0.7 10
//