ACCESSION: MSBNK-BAFG-CSL2311095992
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05r0-9400000000-33114f8a4443202dccf6
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  41.0365 4.1 141
  42.0443 5.7 196
  44.066 0.9 31
  51.0321 8.1 279
  52.0357 0.6 20
  56.0572 29 999
  57.0633 0.4 13
  57.9934 0.5 17
  58.0726 2.2 75
  60.0054 0.5 17
  62.0483 0.6 20
  65.0445 2.5 86
  67.9774 2.1 72
  68.9853 26 895
  69.0187 0.7 24
  69.993 0.7 24
  70.0706 2.9 99
  71.0788 5.7 196
  72.0847 0.7 24
  73.0119 1.4 48
  74.0199 12.2 420
  75.0144 0.5 17
  75.0278 14.5 499
  75.053 0.8 27
  76.0228 0.8 27
  76.0347 2.4 82
  77.0437 14.8 509
  77.0754 0.6 20
  80.9821 0.9 31
  81.991 4.8 165
  85.01 1.5 51
  86.0188 3.3 113
  86.0985 0.5 17
  87.0264 4.7 161
  88.0226 1 34
  88.0339 0.7 24
  89.0426 6.9 237
  90.0501 0.7 24
  92.9831 4.3 148
  94.9966 1 34
  98.0178 4.4 151
  99.0122 0.5 17
  99.0248 2.5 86
  100.0188 0.4 13
  100.0336 1.8 62
  101.0406 3.7 127
  102.0374 1.2 41
  102.0491 1.1 37
  102.0589 0.8 27
  103.0548 0.4 13
  108.0085 1 34
  110.0182 1.1 37
  111.0258 0.6 20
  112.0198 0.4 13
  112.0375 0.5 17
  113.0408 6.4 220
  114.0361 1.7 58
  115.0566 2 68
  116.981 0.8 27
  121.0131 1 34
  123.024 0.5 17
  124.0338 0.6 20
  125.0402 2.9 99
  126.0486 7.2 248
  127.0549 3.1 106
  128.0519 0.9 31
  128.0623 0.5 17
  137.0429 2 68
  138.0482 1.3 44
  139.0578 4.2 144
  140.0525 3.1 106
  145.0102 0.4 13
  149.0405 0.9 31
  150.0485 6.1 210
  151.0564 5.2 179
  152.0583 3.7 127
  153.0603 0.8 27
  161.0414 0.6 20
  162.0525 1.3 44
  163.0583 4.1 141
  164.0565 2 68
  165.078 0.5 17
  166.0653 0.4 13
  169.0146 1.2 41
  174.0508 0.5 17
  176.0608 1.2 41
  177.0621 1.7 58
  178.0712 0.4 13
  188.0542 1.3 44
  189.0613 0.9 31
  190.0766 0.5 17
  195.0218 0.9 31
  196.0306 0.8 27
//