ACCESSION: MSBNK-BAFG-CSL2311095916
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 7.575 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$SPLASH: splash10-05fs-8920000000-50f0a935b944cf9e3390
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  51.0288 3.8 131
  57.0202 26.3 912
  59.0338 1.2 41
  60.0057 1.7 58
  65.0465 0.8 27
  68.0097 0.9 31
  69.0172 0.9 31
  70.0242 0.7 24
  73.0111 2.9 100
  74.0187 28.8 999
  75.0259 12.2 423
  76.0333 1 34
  76.044 0.6 20
  77.0409 2 69
  78.0476 0.5 17
  81.0159 4.9 169
  83.0318 15.1 523
  84.0037 1.3 45
  85.0104 5.3 183
  86.017 9.7 336
  87.025 9.3 322
  88.0202 3.5 121
  88.0408 0.5 17
  89.04 4.7 163
  90.036 0.6 20
  92.0067 0.8 27
  94.0227 2.2 76
  95.0294 0.6 20
  96.0392 0.6 20
  97.0081 3 104
  98.0162 21.7 752
  99.0101 1.7 58
  99.0239 6.4 222
  100.0149 0.5 17
  100.0315 1.4 48
  101.038 0.5 17
  102.0457 0.5 17
  105.0138 2.5 86
  107.0279 3.1 107
  109.0074 4.5 156
  109.0456 1.5 52
  110.0157 7.7 267
  111.0079 0.7 24
  111.0224 3.7 128
  112.0155 1 34
  113.0386 2 69
  114.0354 1.4 48
  115.0522 0.7 24
  116.007 0.8 27
  117.0103 0.6 20
  118.021 1.1 38
  119.9982 1.5 52
  120.0358 1.8 62
  121.0081 2.2 76
  122.0152 15.9 551
  123.0074 1.4 48
  123.0211 3.9 135
  124.0286 1.6 55
  125.0368 0.8 27
  126.0473 1.3 45
  128.0669 0.4 13
  129.0127 1.3 45
  131.0287 1.6 55
  131.9995 1.1 38
  133.0059 1.9 65
  133.0432 1.3 45
  134.0144 4.8 166
  135.0214 1.8 62
  136.0149 0.4 13
  137.0392 1.8 62
  138.0339 0.5 17
  139.0557 0.5 17
  141.0131 0.9 31
  142.0213 1.2 41
  144.036 1.4 48
  145.0076 0.8 27
  145.0454 0.4 13
  146.0145 8.3 287
  147.0176 4.9 169
  148.0301 1.8 62
  149.0378 1.9 65
  150.0471 3.1 107
  151.0524 0.8 27
  153.0159 0.9 31
  155.0287 1.8 62
  157.0074 0.6 20
  157.0446 0.9 31
  158.0146 1.9 65
  159.0079 0.6 20
  159.0218 1.1 38
  161.0409 5.4 187
  162.0464 1.3 45
  163.0523 1.9 65
  165.0094 0.7 24
  166.0222 1 34
  167.0286 1.6 55
  168.036 6.6 228
  169.0451 1 34
  170.0128 2.7 93
  170.054 0.4 13
  171.0104 1.1 38
  171.0241 1.1 38
  172.0285 0.9 31
  173.0369 1.5 52
  174.0474 2.4 83
  175.0465 0.8 27
  179.0275 3.9 135
  180.0375 3 104
  181.0455 2.4 83
  182.0507 0.4 13
  185.0377 4.7 163
  186.0434 3.2 111
  187.0534 2.9 100
  188.0475 1.8 62
  190.0224 0.9 31
  191.0278 0.9 31
  192.0371 3.2 111
  193.0346 0.9 31
  195.015 0.7 24
  196.0324 1 34
  197.0394 3.6 124
  198.0467 6.1 211
  199.0445 1.9 65
  200.0643 1.2 41
  203.029 3.2 111
  204.0369 2.8 97
  205.048 3.3 114
  206.0419 1.4 48
  209.0412 2.4 83
  210.0407 2.3 79
  211.0506 3.4 117
  212.05 2.5 86
  215.0279 1.4 48
  216.037 6.6 228
  217.0422 3.2 111
  218.0516 2.2 76
  222.0312 0.4 13
  222.0547 0.5 17
  223.0403 2.3 79
  227.0323 1 34
  228.0337 0.9 31
  229.0461 2.4 83
  230.0426 1.5 52
  231.0669 0.4 13
  234.0306 0.6 20
  235.0388 0.9 31
  236.0507 1.1 38
  238.0586 0.5 17
  241.0283 0.7 24
  242.0405 0.6 20
  243.0432 1.4 48
  254.0355 0.4 13
//