ACCESSION: MSBNK-BAFG-CSL2311107386
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.757 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$SPLASH: splash10-05o0-4950000000-320c134e44dddbbb52b6
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  42.0422 3.5 37
  43.0515 1 10
  51.029 4.6 48
  57.0194 39.7 422
  58.0702 15.3 162
  59.0342 9.2 97
  65.0431 3.8 40
  73.011 1 10
  74.0186 15.1 160
  75.0262 20.9 222
  76.0327 2 21
  77.0417 13.6 144
  81.0155 3.5 37
  83.0324 93.9 999
  86.0168 3.4 36
  87.0248 9.6 102
  88.0193 2.9 30
  88.0328 2 21
  89.0406 35.9 381
  90.0357 4.5 47
  94.023 2.1 22
  95.03 5 53
  96.039 2 21
  98.0157 10.2 108
  99.0243 7.7 81
  100.031 2.5 26
  101.0389 2.5 26
  102.0466 4.1 43
  105.0132 1.1 11
  107.0294 6.9 73
  109.0452 32.3 343
  110.0162 1.5 15
  111.0239 2.9 30
  112.019 1.3 13
  113.039 20.8 221
  114.0341 7.5 79
  115.0544 5.1 54
  116.0494 3.6 38
  118.0206 1.1 11
  120.0374 5.3 56
  122.0152 5.9 62
  123.023 8.7 92
  124.0285 2.6 27
  125.0385 4.2 44
  126.0467 6.8 72
  127.0537 6.3 67
  128.0631 3.5 37
  131.0302 3.8 40
  133.0451 12 127
  134.0146 1.2 12
  135.0244 1 10
  137.0384 7.1 75
  138.0343 2 21
  139.054 4.1 43
  140.0498 14.3 152
  142.0216 1.3 13
  144.0367 5.8 61
  145.0453 1.4 14
  146.0155 3.2 34
  146.0523 2.2 23
  147.0224 2.8 29
  148.0297 3.5 37
  149.0385 9.3 98
  150.0464 13.7 145
  151.0513 5.2 55
  152.0598 2.2 23
  153.0561 1.1 11
  155.0284 3.4 36
  157.0451 6.4 68
  158.0398 2.7 28
  161.0381 10.2 108
  162.0458 7.8 82
  163.0543 16.8 178
  164.0505 6.5 69
  167.0289 4.8 51
  168.0376 22.8 242
  169.0449 7.9 84
  170.0174 1 10
  170.0524 8.5 90
  171.0248 1 10
  172.0307 1.7 18
  173.0389 7.4 78
  174.0458 17 180
  175.0471 10.3 109
  176.0585 4.6 48
  177.057 2 21
  179.0277 3 31
  180.036 8.3 88
  181.0442 28.9 307
  182.0425 9.3 98
  183.061 2.6 27
  185.0389 4.9 52
  186.0455 7.2 76
  187.0537 22.1 235
  188.0502 21.9 232
  189.065 3.7 39
  190.0647 2.4 25
  191.0282 1.3 13
  192.0371 15.5 164
  193.0432 9.5 101
  194.0521 11.6 123
  195.0492 2.4 25
  197.0391 8.7 92
  198.0466 35.4 376
  199.0519 23.7 252
  200.0609 16.3 173
  201.058 4.8 51
  203.0291 1.3 13
  204.0374 3.1 32
  205.0448 20.3 215
  206.0419 15.2 161
  207.0575 11.1 118
  208.0557 9.7 103
  210.046 1.1 11
  211.0537 8.8 93
  212.051 14.5 154
  213.0701 9.2 97
  214.0655 4.1 43
  216.0364 8.8 93
  217.0453 20.7 220
  218.0526 55.4 589
  219.0524 12.8 136
  220.0682 6.4 68
  221.0635 1.4 14
  222.0352 1.2 12
  223.0422 4.3 45
  224.0501 8.6 91
  225.0573 23.1 245
  226.0656 2.6 27
  227.0722 1.3 13
  229.0443 2.7 28
  230.0418 6.4 68
  231.0606 11.1 118
  232.0557 5.8 61
  233.0713 1.2 12
  236.0482 3.3 35
  237.0573 1.9 20
  238.0651 10.1 107
  240.0779 1.1 11
  242.0511 2.8 29
  243.0485 18.6 197
  244.0569 11.8 125
  245.0647 14.3 152
  256.0538 3.7 39
  258.0706 3 31
//