ACCESSION: MSBNK-BAFG-CSL2311107396
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-05gs-6920000000-ba61e315d2511422126c
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  42.0422 4.3 112
  43.0503 0.8 20
  44.0576 3.5 91
  51.0297 6.7 174
  56.0549 0.8 20
  57.0197 38.3 999
  58.0704 10.4 271
  59.034 3.7 96
  60.0057 1.8 46
  65.0444 2.3 59
  68.0099 1.3 33
  69.0167 1.2 31
  70.0251 1.1 28
  73.0108 3.5 91
  74.019 38.3 999
  75.0261 22.6 589
  75.0441 0.8 20
  75.0627 0.5 13
  76.0342 2.6 67
  77.0419 6.7 174
  78.0492 0.5 13
  81.016 6.5 169
  83.0319 35.3 920
  85.0094 7 182
  86.0167 9.8 255
  87.0251 16.2 422
  88.0198 5.8 151
  89.0408 14.2 370
  90.0352 1.6 41
  92.0065 0.8 20
  94.0223 4.8 125
  95.0296 2.4 62
  96.0384 1.4 36
  97.0067 1.9 49
  98.016 25.2 657
  99.0238 12.3 320
  100.0316 3.5 91
  101.0387 0.9 23
  102.0471 2.4 62
  105.0138 2.9 75
  106.0221 1 26
  107.0306 7.6 198
  109.0078 2.4 62
  109.0448 4.6 119
  110.0149 8.6 224
  111.0108 1 26
  111.0227 6.4 166
  112.0182 1.7 44
  113.0388 8.8 229
  114.0342 3.8 99
  115.0541 1.4 36
  117.0148 0.5 13
  118.0213 1.9 49
  119.9994 1.1 28
  120.0365 3.8 99
  121.007 1.8 46
  122.0156 19.3 503
  123.0224 9.7 253
  124.0184 0.8 20
  124.0299 1.7 44
  125.0393 1.6 41
  126.0462 3.6 93
  127.054 0.8 20
  128.0629 0.9 23
  129.0129 1.7 44
  131.0298 4.3 112
  132 1 26
  132.0347 0.5 13
  133.0077 1.2 31
  133.0447 4.1 106
  134.0141 4.8 125
  135.0097 1.5 39
  135.0231 3.5 91
  136.02 0.6 15
  137.0391 4.7 122
  138.0338 1.7 44
  139.0535 0.9 23
  140.0042 0.7 18
  140.0496 2.3 59
  141.0138 1.7 44
  142.0218 2.1 54
  143.0289 0.7 18
  144.0374 4.5 117
  145.0428 0.8 20
  146.0144 10.2 266
  146.0509 1 26
  147.0204 5.7 148
  148.0289 3 78
  149.0391 4.4 114
  150.0459 8.7 226
  151.0527 1.7 44
  152.064 0.4 10
  153.0141 0.9 23
  155.0288 4.7 122
  156.0314 1.5 39
  157.0446 2.4 62
  158.0151 1.5 39
  158.0377 0.7 18
  159.0146 1.6 41
  160.0233 1 26
  161.0394 12.5 326
  162.0451 6.7 174
  163.0548 5.7 148
  164.0491 1.9 49
  166.0226 1.3 33
  167.0293 4.2 109
  168.0373 13.9 362
  169.0457 2.9 75
  170.0154 2.8 73
  170.0514 1.2 31
  171.0206 3 78
  172.0291 2.2 57
  173.0392 3.9 101
  174.0462 8.2 213
  175.0424 4 104
  176.0564 0.6 15
  179.0304 9.1 237
  180.0376 7.1 185
  181.0448 11.1 289
  182.0409 2.3 59
  185.0384 6.5 169
  186.0435 7.2 187
  187.0533 10.2 266
  188.0498 6.9 179
  189.0575 0.5 13
  191.0306 2 52
  192.0365 9.3 242
  193.0351 3.9 101
  194.0527 1.7 44
  195.0158 0.9 23
  196.0303 2.3 59
  197.0378 7.7 200
  198.0453 17.7 461
  199.0418 4.9 127
  199.0558 2.8 73
  200.0619 2.5 65
  201.0594 0.5 13
  203.0287 4.5 117
  204.0374 4.9 127
  205.0441 10.7 279
  206.0406 6.3 164
  207.0497 1 26
  208.0562 0.7 18
  209.0375 2.1 54
  210.0412 4.1 106
  211.0535 8.2 213
  212.0479 6.4 166
  213.0666 0.7 18
  215.0296 2.3 59
  216.0368 14.6 380
  217.045 7.9 206
  218.0534 8 208
  219.0496 1.9 49
  221.038 0.6 15
  222.0332 1.1 28
  223.0416 5.5 143
  224.0488 2.6 67
  225.0555 3.2 83
  228.0387 0.7 18
  229.0441 3.7 96
  230.0419 3 78
  231.0585 2.4 62
  232.0576 0.6 15
  235.0431 0.8 20
  236.0489 3.3 86
  237.0568 0.7 18
  238.0674 1.2 31
  240.0356 0.6 15
  241.0287 0.7 18
  242.0442 1.4 36
  243.0483 5.7 148
  244.0552 0.6 15
  254.0419 1.2 31
  256.056 1.3 33
//