ACCESSION: MSBNK-BAFG-CSL2311107389
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-05o1-5930000000-d367fedf367f967fa00d
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  42.0431 4.2 81
  43.0499 0.7 13
  44.0571 2.4 46
  51.03 7.1 138
  56.0559 0.5 9
  57.0197 45.6 888
  58.0702 14.4 280
  59.036 4.3 83
  60.0048 1.6 31
  65.0424 3.7 72
  68.0107 1.3 25
  69.0187 0.9 17
  70.0247 1.5 29
  73.0098 2.6 50
  74.0189 27 525
  75.0268 24.1 469
  75.0644 0.5 9
  76.0343 3.2 62
  77.0413 8.6 167
  78.05 0.7 13
  81.0165 5.7 111
  83.032 51.3 999
  85.0098 4 77
  86.017 9 175
  87.0247 15.4 299
  88.0213 7 136
  89.0407 19.4 377
  90.0353 1.8 35
  92.0081 0.9 17
  94.0225 3.9 75
  95.031 2.5 48
  96.0373 1.5 29
  97.0075 1.6 31
  98.0161 20.6 401
  99.0236 10.3 200
  100.0187 0.5 9
  100.0309 2.8 54
  101.04 2.3 44
  102.0477 2.8 54
  105.0138 2.2 42
  106.022 1.3 25
  107.0301 8.1 157
  109.0065 2.4 46
  109.0453 8.9 173
  110.0008 0.6 11
  110.0148 5.9 114
  111.0106 0.9 17
  111.0231 4.7 91
  112.0203 1.8 35
  113.0387 11.3 220
  114.0351 4.1 79
  115.0535 3 58
  116.0506 1 19
  117.015 0.5 9
  118.0218 1.5 29
  119.9993 0.9 17
  120.0372 5 97
  121.0065 1.3 25
  122.0152 16.6 323
  123.0229 11.2 218
  124.0189 0.7 13
  124.0312 2.3 44
  125.0392 2.3 44
  126.0485 4.5 87
  127.0547 1.5 29
  128.0614 1 19
  129.0145 1.2 23
  131.0291 3.9 75
  133.0084 1.2 23
  133.045 7 136
  134.0154 3.2 62
  135.0208 3.1 60
  136.0183 1.3 25
  137.0379 5.9 114
  138.0332 0.8 15
  138.0439 0.7 13
  139.0542 1.8 35
  140.0045 0.8 15
  140.0498 4.1 79
  141.0136 0.9 17
  142.0217 1.7 33
  143.0284 1.1 21
  144.0376 6.8 132
  145.0447 1.1 21
  146.0151 6.6 128
  146.0526 1.2 23
  147.0225 7.3 142
  148.0294 3.9 75
  149.0395 8.2 159
  150.0466 11.2 218
  151.0514 2.8 54
  152.0614 0.7 13
  153.0144 1.1 21
  155.0296 3.7 72
  156.0367 1.2 23
  157.0436 3.8 74
  158.0165 1 19
  158.0402 1 19
  159.0092 0.9 17
  160.0324 0.8 15
  161.039 12.8 249
  162.0468 6.7 130
  163.0546 9.4 183
  164.0498 3 58
  166.021 1.3 25
  167.0294 5.2 101
  168.0376 19.8 385
  169.045 4.6 89
  170.0163 2 38
  170.0529 3.2 62
  171.023 2.6 50
  172.0307 2.3 44
  173.0392 4.4 85
  174.0459 11.1 216
  175.0435 6.7 130
  176.0603 1.6 31
  177.0574 0.6 11
  179.0289 7.9 153
  180.0369 8.3 161
  181.0454 17.4 338
  182.0401 2.1 40
  182.0527 1.4 27
  185.0386 6 116
  186.0452 9.4 183
  187.0546 16.5 321
  188.0491 10.9 212
  190.0236 0.7 13
  190.0626 0.6 11
  191.0312 1.3 25
  192.0373 11.2 218
  193.0381 5.2 101
  194.0531 3.4 66
  195.0485 0.7 13
  196.0252 0.6 11
  196.035 1.1 21
  197.0382 11.1 216
  198.0463 24.7 481
  199.048 12.4 241
  200.0627 6.9 134
  201.0567 1.1 21
  203.0294 3.5 68
  204.0373 4.6 89
  205.045 15.4 299
  206.0412 9.5 185
  207.0557 1.6 31
  208.0558 1.9 37
  209.0393 0.6 11
  210.0441 2.6 50
  211.0535 10.3 200
  212.0515 7.7 149
  213.0664 2.9 56
  214.066 0.8 15
  215.0303 2 38
  216.0374 16.3 317
  217.0448 12.3 239
  218.0528 19.6 381
  219.0489 4 77
  220.0689 1.3 25
  222.0436 1.4 27
  223.0433 8.4 163
  224.05 4.9 95
  225.0575 5.8 112
  228.0324 0.8 15
  229.0463 3.9 75
  230.0419 4.7 91
  231.0599 3.7 72
  232.0547 0.8 15
  235.048 0.8 15
  236.0503 3.1 60
  237.0565 0.7 13
  238.0664 2.6 50
  240.0375 0.9 17
  241.0298 0.6 11
  242.0432 2.4 46
  243.0481 10.8 210
  244.0586 1.7 33
  245.0678 1.2 23
  254.0402 0.5 9
  256.0562 1.8 35
//