ACCESSION: MSBNK-BAFG-CSL2311095996
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-056r-9700000000-0aa1c326b284773e1478
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  41.034 1.1 25
  41.0431 0.5 11
  42.0429 6 136
  43.0494 1.7 38
  51.0301 7.6 173
  56.0571 43.8 999
  57.0684 0.4 9
  57.9925 0.6 13
  58.0719 3 68
  60.0069 0.6 13
  62.0455 0.5 11
  65.0436 3.8 86
  67.9764 0.8 18
  68.9844 20.7 472
  69.9929 1 22
  70.0705 5 114
  71.0027 0.8 18
  71.0781 18.6 424
  73.0125 0.4 9
  74.0193 6.5 148
  74.0422 0.8 18
  75.027 12.6 287
  75.0538 1 22
  76.0352 1.6 36
  77.0432 25.4 579
  78.0559 1 22
  79.0589 0.5 11
  80.9845 0.9 20
  81.9914 5 114
  84.0837 1 22
  86.0185 1.8 41
  86.0988 4.7 107
  87.0261 3.9 88
  88.0231 0.6 13
  88.0345 1.6 36
  89.0423 9.1 207
  90.0495 1 22
  92.982 4.4 100
  94.9978 1.3 29
  95.9981 0.5 11
  98.0172 1.9 43
  99.0256 2.2 50
  100.0326 1.1 25
  100.051 0.6 13
  101.0406 8.6 196
  102.0355 0.9 20
  102.0481 1 22
  102.0574 0.7 15
  103.0574 0.6 13
  108.0054 1.9 43
  109.0123 1 22
  111.0255 0.6 13
  112.0325 0.9 20
  113.0407 8.1 184
  114.0412 2.7 61
  115.0553 3.3 75
  116.0515 1 22
  121.0128 1.9 43
  124.0312 0.5 11
  125.0404 4.1 93
  126.0493 14.7 335
  126.0885 0.5 11
  127.0564 10.2 232
  128.0516 7 159
  129.0467 0.8 18
  130.0675 1 22
  132.0053 0.5 11
  137.042 2.2 50
  138.0488 1.5 34
  139.0561 9 205
  140.0529 9.1 207
  145.0167 1 22
  146.0085 0.6 13
  150.0506 5.3 120
  151.057 6.9 157
  152.0596 10.9 248
  153.0596 4.5 102
  154.0659 0.9 20
  159.016 0.4 9
  162.0494 1 22
  163.0584 5.5 125
  164.0538 4.7 107
  165.0745 1.8 41
  166.0683 1.4 31
  169.0141 2.6 59
  170.0186 0.6 13
  171.0298 1 22
  175.0576 0.6 13
  176.0645 2.3 52
  177.0623 3.2 72
  178.0705 2.5 57
  179.0759 0.5 11
  188.0488 0.4 9
  190.0678 3.2 72
  191.0772 0.9 20
  195.0276 1.6 36
  196.0248 3.9 88
  197.0319 1.3 29
  202.0655 0.5 11
  203.0779 0.9 20
  204.0891 0.6 13
  222.0403 0.9 20
//