ACCESSION: MSBNK-BAFG-CSL2311107384
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-053s-4890000000-c5a2df0cc10221ae5238
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  42.044 2.9 19
  51.0289 2.2 14
  57.0195 28.4 193
  58.071 18.6 126
  59.0349 9.2 62
  65.043 3.6 24
  74.0194 6.2 42
  75.0264 16.2 110
  77.0423 14 95
  81.016 2.8 19
  83.0329 146.6 999
  87.026 5.1 34
  88.0212 2 13
  89.0413 55.9 380
  90.0357 4.4 29
  95.0307 7.3 49
  98.0167 2.4 16
  99.0242 4.9 33
  101.039 6.5 44
  102.0472 2.1 14
  103.0549 1.9 12
  107.0297 4.4 29
  109.0463 91.7 624
  113.0394 25.7 175
  114.0369 7.5 51
  115.0547 10.4 70
  116.05 12 81
  120.0376 4.6 31
  122.0177 1.5 10
  123.0233 3.3 22
  125.039 3 20
  126.0479 6 40
  127.0547 8.6 58
  128.0622 8.5 57
  133.046 15.2 103
  137.0399 3.3 22
  139.0547 9.4 64
  140.0502 40.1 273
  144.0354 3.1 21
  145.0448 1.7 11
  146.0529 5.1 34
  147.023 1.5 10
  149.0392 5.3 36
  150.047 10.3 70
  151.0528 4.5 30
  152.0628 2.8 19
  153.0582 1.8 12
  157.0449 5.3 36
  158.0408 2.9 19
  161.0394 3.9 26
  162.0476 5.4 36
  163.0553 19.7 134
  164.0511 9.6 65
  167.0298 3 20
  168.0377 14.8 100
  169.0451 8.3 56
  170.0526 10.2 69
  173.0391 4.1 27
  174.0467 16.5 112
  175.0525 10.6 72
  176.0496 1.9 12
  176.0615 4.1 27
  177.058 3.9 26
  180.038 3.5 23
  181.0456 29.2 198
  182.047 10.3 70
  183.0608 7.7 52
  185.0386 1.6 10
  186.0463 3.1 21
  187.055 19.5 132
  188.0504 20.1 136
  189.0662 9.1 62
  190.0661 11.1 75
  192.037 7.3 49
  193.0448 5.9 40
  194.0535 23.7 161
  195.0486 7.8 53
  196.0676 1.7 11
  197.038 3 20
  198.0467 18.3 124
  199.0538 41.8 284
  200.061 39.9 271
  201.0586 13 88
  202.077 3.9 26
  205.0451 16.8 114
  206.0492 15.1 102
  207.0607 28.8 196
  208.0563 42.9 292
  211.0552 4.5 30
  212.0509 12.4 84
  213.0697 22.8 155
  214.0654 13.5 91
  216.0375 2.1 14
  217.045 12.1 82
  218.0533 71.9 489
  219.0574 35.1 239
  220.0685 23.1 157
  221.0648 8.9 60
  223.0457 2.1 14
  224.0507 7.1 48
  225.0582 35.8 243
  226.0654 13.9 94
  227.0734 8.9 60
  230.0442 3.4 23
  231.0595 10.2 69
  232.0568 24.8 168
  233.076 8.2 55
  234.0713 2.1 14
  238.0659 15.6 106
  239.0747 3.3 22
  240.0814 8.1 55
  242.0529 3.3 22
  243.0493 10.2 69
  244.057 24.7 168
  245.064 88.2 601
  246.0734 2.5 17
  256.0571 2.2 14
  258.0721 9.5 64
  259.0786 2.1 14
//