ACCESSION: MSBNK-BAFG-CSL2311096006
RECORD_TITLE: Promethazine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0kp1-5900000000-635ed7ca52977ba7d1a8
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  41.0349 1.2 14
  42.0437 5.2 61
  43.0524 4 47
  44.0593 3.9 46
  51.0292 0.9 10
  56.0577 65.8 779
  58.0714 3.1 36
  65.0443 4.1 48
  68.9847 5.6 66
  70.0705 11.3 133
  71.0009 1.5 17
  71.0793 84.3 999
  75.0278 2.4 28
  77.0431 19.9 235
  79.0592 1.7 20
  81.9906 3.1 36
  84.0858 7.7 91
  86.101 67.5 799
  89.0421 3.4 40
  90.0506 1.1 13
  91.0574 2.4 28
  101.041 9.4 111
  102.036 0.9 10
  103.0555 4.8 56
  105.0723 1.3 15
  108.0048 6.7 79
  109.013 6.3 74
  113.0418 2.2 26
  115.0569 4.7 55
  116.0527 1.9 22
  117.0612 1.1 13
  121.0122 2.6 30
  125.0412 1.6 18
  126.049 9.3 110
  127.0573 52.7 624
  127.0918 0.9 10
  128.0523 45.9 543
  129.0501 1.5 17
  130.0677 7.1 84
  134.0213 1.4 16
  138.0495 2.3 27
  139.0568 9.7 114
  140.0527 17.1 202
  145.012 2 23
  146.0083 1.8 21
  147.0314 1 11
  148.0235 1.6 18
  150.0513 0.9 10
  151.0566 2.7 31
  152.0516 4.3 50
  152.0639 5.1 60
  153.0608 17 201
  154.0685 58.3 690
  155.0632 1.2 14
  158.0204 1 11
  159.0165 3.8 45
  163.0587 0.8 9
  164.0553 6.8 80
  165.0729 9.9 117
  166.0681 23.6 279
  167.0758 8.4 99
  169.0129 1.6 18
  170.0219 5.7 67
  171.03 24.4 289
  172.0252 5.4 63
  176.0644 1.2 14
  177.0617 1.6 18
  178.0775 6.6 78
  179.077 2.9 34
  180.0837 3.5 41
  190.0706 2.9 34
  191.0748 3.8 45
  192.0841 2.3 27
  193.093 3.1 36
  195.0266 1.5 17
  196.0249 17.6 208
  197.0331 38.9 460
  198.0411 23.2 274
  204.0848 5.4 63
  206.1008 2.6 30
  222.0412 5.6 66
  223.049 22.8 270
  224.0581 3.1 36
//