ACCESSION: MSBNK-BAFG-CSL2311107395
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Citalopram
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₁FN₂O
CH$EXACT_MASS: 324.1638
CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 59729-33-8
CH$LINK: INCHIKEY WSEQXVZVJXJVFP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.757 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$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$SPLASH: splash10-00m0-5940000000-4ddeff577425cb15126f
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  42.0425 4.1 57
  43.0503 1 14
  44.0573 1.8 25
  51.0292 6.8 95
  56.0535 1 14
  57.0197 43.8 613
  58.0706 13.7 191
  59.0345 5 70
  60.0047 0.8 11
  65.0424 3.9 54
  70.026 1.4 19
  73.0125 1.3 18
  74.0187 21.4 299
  75.0264 25.2 353
  76.0341 2.8 39
  77.0413 11.4 159
  78.05 1.1 15
  81.0174 5.2 72
  83.0324 71.3 999
  85.0092 2.9 40
  86.0177 5.4 75
  87.0246 12.9 180
  88.0205 6.3 88
  89.0406 28.6 400
  90.0357 3 42
  94.0226 3.2 44
  95.0295 4.6 64
  96.0386 2 28
  97.0083 0.9 12
  98.0166 15.9 222
  99.0237 8.9 124
  100.031 2 28
  101.0384 2.4 33
  102.0467 3.2 44
  105.0148 2.1 29
  106.0215 1.2 16
  107.0301 8.1 113
  109.0083 1.6 22
  109.0454 17.7 247
  110.0158 4 56
  111.0231 4.3 60
  112.019 1.6 22
  113.0395 17.7 247
  114.0347 7.3 102
  115.0551 4.3 60
  116.0508 1.3 18
  118.0222 1.4 19
  120.0372 6.5 91
  122.0153 9.7 135
  123.0094 1.1 15
  123.0231 9.6 134
  124.0215 1.1 15
  124.0307 2.1 29
  125.0386 3.7 51
  126.0466 6.1 85
  127.0409 0.9 12
  127.0555 2.5 35
  128.0627 2.4 33
  129.0146 0.9 12
  131.0287 4.9 68
  132.0246 1 14
  133.0441 9.2 128
  134.0155 2.2 30
  135.0232 1.9 26
  136.0227 1 14
  137.0384 5.2 72
  138.0345 2 28
  139.0539 3.5 49
  140.0501 8.2 114
  141.0133 0.9 12
  142.0208 1.1 15
  143.0294 1.1 15
  144.0368 6.2 86
  145.0455 1.1 15
  146.015 4.9 68
  146.0522 1.6 22
  147.0234 6 84
  148.0165 1 14
  148.0299 3 42
  149.0392 7.9 110
  150.0464 13.6 190
  151.053 4.1 57
  152.062 1 14
  155.0289 3.4 47
  156.0381 1 14
  157.044 4.5 63
  158.0388 1.9 26
  161.0389 14.4 201
  162.0469 8.9 124
  163.0538 12 168
  164.0501 4.7 65
  166.0208 1.5 21
  167.0295 4.5 63
  168.0374 23.2 325
  169.0454 7.4 103
  170.019 0.9 12
  170.0531 5 70
  171.0238 0.8 11
  172.0293 1.6 22
  173.0387 6.3 88
  174.0466 16.1 225
  175.0434 8.3 116
  176.0562 2.6 36
  177.0563 0.9 12
  179.0289 6.3 88
  180.0375 7.8 109
  181.0448 28 392
  182.0414 6.2 86
  183.0619 0.9 12
  185.0387 4.4 61
  186.0462 8.1 113
  187.0531 21.6 302
  188.0503 15.3 214
  189.059 2.4 33
  190.064 1.3 18
  191.0288 1.9 26
  192.0374 15.6 218
  193.0402 8.2 114
  194.0532 7.4 103
  195.0493 1.5 21
  196.0318 1 14
  197.0384 10.3 144
  198.0465 30.5 427
  199.05 16.9 236
  200.0616 11.1 155
  201.0598 2.9 40
  203.0297 2.3 32
  204.036 4.7 65
  205.0449 20.1 281
  206.0427 13.1 183
  207.0576 4.8 67
  208.0555 4.9 68
  209.0409 0.9 12
  210.0436 1.6 22
  211.0537 12.3 172
  212.0499 10.7 149
  213.0663 4.9 68
  214.0669 2.6 36
  215.0303 0.8 11
  216.0371 13.3 186
  217.0453 21.6 302
  218.0532 34.1 477
  219.0484 7.4 103
  220.0687 2.5 35
  222.0483 1.7 23
  223.0423 7 98
  224.0496 7.3 102
  225.0578 10.6 148
  226.0645 1 14
  229.0424 4.3 60
  230.0422 5.8 81
  231.0597 8.6 120
  232.0559 2.8 39
  236.0499 3.3 46
  237.0595 0.9 12
  238.064 5.5 77
  240.0359 0.7 9
  241.0362 0.8 11
  242.0412 1.1 15
  242.054 2.1 29
  243.0478 15.8 221
  244.0575 4.6 64
  245.0635 4.9 68
  256.056 2.2 30
  258.0728 1.4 19
//