ACCESSION: MSBNK-BAFG-CSL2311095917
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.575 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$SPLASH: splash10-059t-7920000000-ce4c154802e85435b089
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  51.0301 4.3 155
  57.0197 27.6 999
  59.0339 2.1 76
  60.0034 1 36
  61.0324 0.5 18
  65.0422 1 36
  68.0127 0.9 32
  69.0206 0.6 21
  70.0234 0.6 21
  73.01 2.2 79
  74.0186 22.7 821
  75.0265 14.9 539
  76.0338 1.9 68
  77.0425 3.1 112
  81.0153 4.3 155
  83.032 25.7 930
  83.0702 0.5 18
  84.0032 0.9 32
  85.0099 4.8 173
  86.0172 8.2 296
  87.0249 9.7 351
  88.0187 3.2 115
  88.0346 0.9 32
  89.0405 7.8 282
  90.0371 0.9 32
  92.0069 0.7 25
  94.0225 2.9 104
  95.0285 1.3 47
  96.0385 0.9 32
  97.0093 1.8 65
  98.0162 18.4 666
  99.0228 8.6 311
  100.0317 1.7 61
  102.0453 1.1 39
  105.0135 1.5 54
  106.0197 0.9 32
  107.0288 3.9 141
  109.0049 2.7 97
  109.0451 3.4 123
  110.0152 5 180
  111.0098 1.1 39
  111.023 4.8 173
  112.0175 0.7 25
  113.0385 4.1 148
  114.0333 1.8 65
  115.0545 1.6 57
  116.0055 0.6 21
  117.0132 0.5 18
  118.0197 1.4 50
  119.9964 0.6 21
  120.0379 2 72
  121.0066 1.9 68
  122.0158 12.5 452
  123.0222 7 253
  124.0289 1.7 61
  125.0364 1.2 43
  126.0465 2.5 90
  127.0486 1.5 54
  129.0131 0.8 28
  129.023 0.4 14
  130.0105 0.8 28
  131.0298 2.2 79
  132.0013 0.9 32
  133.0084 1 36
  133.0438 1.9 68
  134.015 3.5 126
  135.0058 0.7 25
  135.0221 1.8 65
  136.0165 0.5 18
  137.0383 1.9 68
  138.0359 0.6 21
  139.0567 0.5 18
  140.0503 1.1 39
  141.0104 0.9 32
  142.023 1.4 50
  143.0299 0.4 14
  144.036 2.7 97
  145.0084 0.7 25
  146.0146 6.4 231
  147.0198 5.5 199
  148.0317 1.4 50
  149.0391 2.9 104
  150.0469 4.4 159
  151.0489 1.3 47
  153.0106 0.7 25
  155.0306 1.6 57
  157.0036 0.6 21
  157.0445 1.3 47
  158.0148 1.4 50
  159.013 0.7 25
  159.0238 0.7 25
  161.0399 6 217
  162.0462 2.6 94
  163.0551 2.8 101
  164.0505 0.7 25
  165.0144 0.6 21
  166.0229 0.7 25
  167.0289 2.3 83
  168.0376 7.2 260
  169.043 1.5 54
  170.0161 2.7 97
  170.0545 1.3 47
  171.0223 2.3 83
  172.0282 1.5 54
  173.0383 1.5 54
  174.0473 4.5 162
  175.046 1.7 61
  179.0302 5.3 191
  180.0363 2.5 90
  181.0441 4.8 173
  182.0384 0.7 25
  185.0396 6.4 231
  186.0437 5.7 206
  186.0648 0.5 18
  187.0526 6.8 246
  188.0468 1.1 39
  188.0575 0.6 21
  190.0185 0.6 21
  191.0321 1.9 68
  192.0368 5.2 188
  193.039 2 72
  194.047 0.5 18
  196.0304 1.6 57
  197.0393 5.4 195
  198.0476 10 361
  199.0499 4.8 173
  200.0649 1.6 57
  203.0291 2.8 101
  204.0374 3.5 126
  205.0457 6.2 224
  206.0421 2.3 83
  209.0411 2.2 79
  210.0435 2.9 104
  211.052 4.9 177
  212.0501 2.2 79
  213.0626 0.6 21
  214.024 0.5 18
  215.0296 2.1 76
  215.0507 1.1 39
  216.0377 8.6 311
  217.0434 3.1 112
  218.0535 4.8 173
  219.0447 0.6 21
  222.0304 1.1 39
  223.0432 4.1 148
  224.0544 1.3 47
  225.0629 1.5 54
  227.0355 0.6 21
  228.0312 0.8 28
  229.043 3.1 112
  230.0439 1.9 68
  231.0596 1.1 39
  236.053 2.7 97
  240.0414 0.5 18
  241.0393 0.9 32
  242.0371 0.6 21
  243.0456 2.3 83
  254.0425 0.9 32
//