ACCESSION: MSBNK-BAFG-CSL2311095918
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: Didesmethyl-citalopram
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₈H₁₇FN₂O
CH$EXACT_MASS: 296.1325
CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F
CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2
CH$LINK: CAS 62498-69-5
CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.1398
MS$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$SPLASH: splash10-067i-5950000000-bfb6a3f9cdfe7d3ad869
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  51.0302 3.1 58
  57.02 28.6 539
  59.0349 4.3 81
  65.042 3.2 60
  68.0073 0.7 13
  70.0255 0.9 16
  73.0114 1.2 22
  74.0188 14.4 271
  75.0259 14.7 277
  76.0339 2.1 39
  77.0413 6 113
  78.0513 0.6 11
  81.0158 4.2 79
  83.0317 53 999
  85.0085 1.8 33
  86.0176 3.6 67
  87.0249 7.8 147
  88.0194 2.8 52
  88.0306 1.4 26
  89.0402 17.6 331
  90.0353 2.2 41
  94.0218 1.8 33
  95.0301 2.3 43
  96.0381 1.3 24
  97.0081 1.1 20
  98.0151 12.1 228
  99.0099 0.7 13
  99.0235 7.3 137
  100.0306 2.4 45
  101.039 1.9 35
  102.0458 2.4 45
  105.0158 1.5 28
  107.031 5.2 98
  109.0091 1 18
  109.0453 15.2 286
  110.0144 2.7 50
  111.022 3.5 65
  112.0172 0.8 15
  113.0384 8.8 165
  114.034 4.4 82
  115.0544 2.2 41
  116.0491 1.2 22
  118.0182 1.1 20
  120.0015 0.6 11
  120.0359 3.6 67
  121.007 0.8 15
  122.0156 6.5 122
  123.0206 7.8 147
  124.0289 1.9 35
  125.0397 1.7 32
  126.0476 3.7 69
  127.054 2 37
  128.0629 1 18
  131.0295 2.3 43
  133.045 5 94
  134.0139 1.1 20
  135.0261 1.8 33
  136.0217 0.7 13
  137.0387 2.7 50
  138.039 1.3 24
  139.0545 1.1 20
  140.0484 5.2 98
  141.0142 0.6 11
  142.0225 0.8 15
  144.0366 3.9 73
  146.0135 3.8 71
  146.0541 1.3 24
  147.0178 3.9 73
  148.0321 2.9 54
  149.039 5.7 107
  150.0458 10.2 192
  151.0528 2.3 43
  155.0277 2.3 43
  156.0366 1.2 22
  157.0444 3.6 67
  158.0422 1.4 26
  159.0173 0.8 15
  161.0398 6.4 120
  162.0439 3.4 64
  163.054 7.4 139
  164.0494 2.4 45
  167.0295 4 75
  168.0379 16.1 303
  169.0446 3.8 71
  170.0153 1 18
  170.0522 3.2 60
  171.0111 0.7 13
  171.0232 0.9 16
  172.0329 1.1 20
  173.0408 3.4 64
  174.0457 11.1 209
  175.0432 4.6 86
  176.0617 1.1 20
  177.0592 0.9 16
  179.0286 3.9 73
  180.0369 5.9 111
  181.0454 13.3 250
  182.0437 2.2 41
  183.0595 0.7 13
  185.0385 4.2 79
  186.0444 6.1 114
  187.0539 13 245
  188.0495 6.2 116
  189.0634 1.1 20
  190.025 0.6 11
  190.0657 0.6 11
  191.0267 1.3 24
  192.0373 10.2 192
  193.0391 4.6 86
  194.0559 3.7 69
  196.0307 1.1 20
  197.039 9.4 177
  198.0461 23.5 442
  199.0481 13.2 248
  200.0594 7.8 147
  201.0616 1.2 22
  203.0292 1.9 35
  204.0364 3.4 64
  205.0453 13.4 252
  206.0449 6.8 128
  207.0604 3.2 60
  208.0641 0.8 15
  209.0379 0.8 15
  210.0444 2 37
  211.0547 11 207
  212.0485 8.4 158
  213.0679 3.9 73
  214.0661 1 18
  215.0348 1.2 22
  216.0373 10.6 199
  217.0459 13.5 254
  218.0532 24.9 469
  219.0512 4.6 86
  220.0699 0.8 15
  222.0425 2.1 39
  223.0431 7.5 141
  224.0489 5.5 103
  224.0714 0.7 13
  225.0558 7.8 147
  226.0607 0.6 11
  228.0329 0.7 13
  229.0451 3.7 69
  230.0401 3.4 64
  230.0557 1.5 28
  231.059 6.7 126
  232.0574 1.4 26
  236.0522 3.7 69
  237.0604 0.9 16
  238.0665 4.4 82
  240.0398 0.7 13
  241.0483 0.5 9
  242.0508 2.8 52
  243.0493 12.4 233
  244.0552 3.2 60
  245.0677 2.6 49
  256.0568 2.4 45
//