ACCESSION: MSBNK-BAFG-CSL2311095997
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0l4i-9200000000-97da420e39ac92e4b972
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  41.0367 3.2 132
  42.0442 6.4 265
  43.0585 0.4 16
  44.057 1.5 62
  51.0309 12 497
  52.0375 0.5 20
  54.0415 0.6 24
  56.0574 23.5 974
  58.0713 3 124
  60.0099 0.4 16
  62.053 0.5 20
  63.0544 1 41
  65.0435 1.5 62
  67.9767 2.8 116
  68.9851 24.1 999
  69.0147 0.7 29
  69.0244 0.6 24
  69.992 0.7 29
  70.0699 2.2 91
  70.9982 0.7 29
  71.078 3.3 136
  72.0855 0.8 33
  73.0122 1.5 62
  74.0203 16 663
  75.0143 0.6 24
  75.0285 15 621
  76.0232 0.6 24
  76.0342 3.9 161
  77.0426 11.1 460
  80.9835 0.9 37
  81.9905 4 165
  85.0109 1.9 78
  86.0187 4.9 203
  87.0256 5.6 232
  88.0209 0.9 37
  88.0348 1.3 53
  89.0421 4.3 178
  92.9828 5 207
  92.9989 0.4 16
  94.9973 0.7 29
  98.018 6.4 265
  99.0248 2.6 107
  100.0338 1.4 58
  101.04 1.8 74
  102.0484 1.4 58
  108.0049 0.6 24
  109.0108 0.6 24
  110.0179 1.3 53
  111.025 1 41
  112.0212 0.4 16
  113.0419 4.5 186
  114.0373 0.9 37
  115.0555 1.1 45
  116.982 0.9 37
  122.0168 0.6 24
  123.0233 0.5 20
  125.041 2.2 91
  126.0484 4.6 190
  127.0442 0.9 37
  127.058 0.8 33
  128.0523 0.5 20
  137.0398 1.6 66
  138.033 0.5 20
  139.0556 2.2 91
  140.0549 1.6 66
  149.0438 0.8 33
  150.049 5.5 227
  151.0569 2.7 111
  152.0549 1.2 49
  153.057 0.6 24
  161.0405 0.7 29
  162.0486 1.4 58
  163.0578 2.8 116
  164.0535 1.6 66
  169.0165 0.9 37
  174.0506 0.6 24
  176.0656 0.7 29
  177.0579 0.8 33
  188.0504 0.6 24
  190.0685 0.9 37
  196.0226 0.5 20
  202.0728 0.4 16
//