ACCESSION: MSBNK-BAFG-CSL2311107397
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-053r-4970000000-dc06438fe2a491476a04
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  42.0435 3.5 27
  51.03 3.7 28
  57.0197 36.3 280
  58.0705 15.9 122
  59.0345 8.6 66
  65.0426 3.6 27
  74.0187 10.1 78
  75.0265 22.4 173
  77.0418 16.5 127
  81.0166 3.8 29
  83.0328 129.3 999
  86.0169 2.7 20
  87.0255 8.1 62
  88.0195 2.7 20
  89.0411 48.9 377
  90.0351 4.7 36
  94.0235 1.4 10
  95.0295 5.3 40
  96.0381 1.9 14
  98.0166 5 38
  99.0238 6.7 51
  100.032 1.8 13
  101.0392 4.8 37
  102.0464 2.4 18
  107.029 5.5 42
  109.0456 56.2 434
  111.0234 1.8 13
  113.0392 25.4 196
  114.0345 7.4 57
  115.0543 7.9 61
  116.0499 5.6 43
  120.0374 4.7 36
  122.0151 3.2 24
  123.023 6.3 48
  125.0381 2.9 22
  126.0461 5.5 42
  127.0544 8.2 63
  128.0613 5.9 45
  131.0298 2.4 18
  133.0453 13.7 105
  137.0393 4.1 31
  138.0369 1.4 10
  139.055 6.3 48
  140.0496 26.2 202
  144.0369 6.2 47
  145.0459 1.6 12
  146.0533 3.4 26
  147.0228 2.6 20
  148.029 2.5 19
  149.0389 10.3 79
  150.0465 13.2 101
  151.0523 4.4 33
  152.062 2.1 16
  155.0295 2 15
  157.0445 7.1 54
  158.0412 3.4 26
  161.039 8.7 67
  162.0452 6.9 53
  163.054 20.3 156
  164.05 10.9 84
  167.0304 4.2 32
  168.0378 18.8 145
  169.0458 9.9 76
  170.0531 10 77
  173.0402 4.9 37
  174.0461 20.8 160
  175.0488 11.8 91
  176.0578 6.2 47
  177.0577 3.5 27
  179.0288 2.4 18
  180.0369 5.1 39
  181.045 34 262
  182.0462 10.3 79
  183.0613 4 30
  185.0383 2.4 18
  186.0459 6.7 51
  187.054 25.5 197
  188.051 23.6 182
  189.0634 7.1 54
  190.0655 5.7 44
  192.0375 11.6 89
  193.0425 9.5 73
  194.0531 17.7 136
  195.0478 6.8 52
  197.0393 3.7 28
  198.0468 27.4 211
  199.0529 35.4 273
  200.061 27.9 215
  201.0581 10.4 80
  202.0725 2.5 19
  204.0367 2.6 20
  205.0453 21.9 169
  206.0461 14.4 111
  207.0599 19.7 152
  208.0562 23 177
  211.0534 10.6 81
  212.0517 16.9 130
  213.0695 18.3 141
  214.0647 9.3 71
  216.0377 5.6 43
  217.0459 17 131
  218.0537 80.5 621
  219.0537 27.3 210
  220.0679 13 100
  221.0638 4.6 35
  223.0442 4.7 36
  224.0499 10.7 82
  225.0574 32.7 252
  226.065 5.5 42
  227.0731 4.4 33
  229.0438 1.5 11
  230.0417 6 46
  231.0591 17.4 134
  232.0567 13.3 102
  233.0752 3.7 28
  238.0652 13.6 105
  239.0727 1.4 10
  240.0807 2.7 20
  242.0542 3.8 29
  243.048 13 100
  244.0568 17.8 137
  245.0642 43.6 336
  256.0563 3.8 29
  258.0721 6.2 47
//