ACCESSION: MSBNK-BAFG-CSL2311107398
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a5a-3790000000-c6768568dc5bf0e3c666
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  42.0443 2.8 16
  51.0308 1.8 10
  57.0192 19 111
  58.0711 21.9 128
  59.0342 7.3 42
  65.0432 3.8 22
  74.0188 3.5 20
  75.0261 12.8 74
  77.0415 16 93
  83.0328 153.8 899
  87.025 3.2 18
  89.0412 68.1 398
  90.0351 4.7 27
  95.0312 8.4 49
  99.024 2.7 15
  101.0395 8.1 47
  102.0473 1.9 11
  103.0545 3.2 18
  107.0299 2.8 16
  109.0463 170.8 999
  113.0392 21.6 126
  114.0389 8.6 50
  115.0545 13.7 80
  116.0502 21.8 127
  120.0374 3.1 18
  123.0233 1.8 10
  125.0376 2.6 15
  126.0464 5.4 31
  127.0547 10.8 63
  128.0622 10.1 59
  133.0452 14.2 83
  139.0545 13.2 77
  140.05 60.6 354
  144.0371 2.2 12
  145.0456 1.7 9
  146.0532 6.3 36
  149.0393 4.8 28
  150.0468 5.7 33
  151.0538 2.9 16
  152.0617 3.4 19
  153.0558 2.3 13
  154.0638 1.8 10
  157.0448 5.4 31
  158.0408 2.3 13
  161.0392 3.3 19
  162.0464 2.3 13
  163.0549 16.5 96
  164.0497 10.1 59
  166.0665 1.7 9
  168.0372 7.1 41
  169.0446 5.8 33
  170.0528 11.3 66
  173.0392 4.6 26
  174.047 11.1 64
  175.0542 12.4 72
  176.06 5.1 29
  177.0578 5.1 29
  181.0455 21.7 126
  182.0503 9.8 57
  183.0611 14.3 83
  186.0479 2.2 12
  187.0551 17.6 102
  188.0504 16.2 94
  189.0677 12.5 73
  190.0651 21.1 123
  192.0374 5.1 29
  193.0449 6.5 38
  194.0532 27.4 160
  195.0508 10.2 59
  196.0691 3.7 21
  198.0474 7.5 43
  199.0542 37.4 218
  200.0606 43.2 252
  201.0612 19.5 114
  202.0763 6.7 39
  203.073 2.2 12
  205.0455 12.4 72
  206.0521 13.6 79
  207.0604 42 245
  208.0563 67.9 397
  211.0544 2.4 14
  212.0516 10.7 62
  213.0699 18.5 108
  214.0658 23.1 135
  215.0853 2.9 16
  217.0449 6 35
  218.0537 63.3 370
  219.0592 60.8 355
  220.0675 39.3 229
  221.0645 28.6 167
  224.0553 4.9 28
  225.0576 32.2 188
  226.0659 23.2 135
  227.0729 24.9 145
  230.0429 2.4 14
  231.0598 13 76
  232.057 38.3 224
  233.0769 19.4 113
  234.0719 6.9 40
  238.0667 14.3 83
  239.0743 4 23
  240.0815 21.5 125
  242.0543 2.2 12
  243.0497 6.1 35
  244.0577 23 134
  245.0646 150.6 880
  246.071 11.3 66
  247.0767 1.7 9
  256.0552 2.3 13
  258.0722 11.5 67
  259.0807 6 35
//