ACCESSION: MSBNK-BAFG-CSL2311095909
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0apj-6940000000-d05bb8b266539ad3f9d1
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  51.0286 4.7 118
  57.0196 34.8 880
  59.0347 3.5 88
  60.0061 1.2 30
  61.0443 0.6 15
  65.0424 1.8 45
  68.0091 0.6 15
  69.0165 0.8 20
  70.0256 1 25
  73.0114 1.1 27
  74.0182 20.4 515
  75.026 14.6 369
  76.0343 2.2 55
  77.0413 5.7 144
  81.0165 4.4 111
  81.0302 0.5 12
  83.0318 39.5 999
  83.0785 0.5 12
  84.0045 0.4 10
  85.0087 2.8 70
  86.0168 6.5 164
  87.0256 9.4 237
  88.0211 4 101
  89.0408 13.2 333
  90.035 1.5 37
  92.0117 0.5 12
  94.0211 3.1 78
  95.0301 1.8 45
  96.0394 0.9 22
  97.0096 1 25
  98.0154 16.2 409
  99.0243 8.8 222
  100.0177 0.4 10
  100.0315 1.4 35
  101.0377 1.3 32
  102.0457 2.3 58
  105.012 1.5 37
  106.0248 0.7 17
  107.0283 5.8 146
  109.0089 1.7 42
  109.0443 8.7 220
  110.0155 4.8 121
  111.0242 4.9 123
  112.0194 1.4 35
  113.0391 7.3 184
  114.0347 3 75
  115.0546 2.1 53
  117.0162 0.6 15
  118.0209 1 25
  119.9994 0.4 10
  120.0367 3.7 93
  121.0079 0.8 20
  122.015 9.9 250
  123.0077 0.6 15
  123.0225 6.3 159
  124.0303 2.5 63
  125.0373 2.2 55
  126.0461 2.7 68
  127.0508 1.4 35
  128.0553 0.5 12
  129.0159 1 25
  129.0482 0.5 12
  130.0226 0.5 12
  131.0302 2.4 60
  133.0117 0.9 22
  133.0443 3.5 88
  134.0153 2.5 63
  135.0223 1.9 48
  136.0165 0.6 15
  137.0387 2.8 70
  138.03 0.5 12
  139.0511 1.8 45
  140.0506 2.8 70
  141.0141 1.2 30
  142.0217 0.9 22
  143.0314 0.7 17
  144.0395 4 101
  145.0394 0.6 15
  146.0158 5.2 131
  146.0495 0.8 20
  147.0236 4.3 108
  148.0177 0.7 17
  148.0311 2.1 53
  149.0381 4.9 123
  150.0459 7.2 182
  151.0524 1.8 45
  153.014 0.6 15
  155.0293 2.2 55
  156.0382 0.6 15
  157.0428 2 50
  158.0193 1.2 30
  159.0146 1 25
  161.0392 7.6 192
  162.0478 2.9 73
  163.0554 4.3 108
  164.0475 1 25
  166.021 0.9 22
  167.0294 3.5 88
  168.0385 14 354
  169.043 2 50
  169.0571 0.6 15
  170.0167 1 25
  170.0538 1.8 45
  171.0157 1.8 45
  171.0342 0.4 10
  172.0224 0.9 22
  172.037 0.6 15
  173.0404 2.9 73
  174.0271 0.6 15
  174.0472 5.8 146
  175.043 2.7 68
  176.0569 0.9 22
  179.0288 5.5 139
  180.0381 6.2 156
  181.0451 9.8 247
  182.039 0.6 15
  182.0522 0.9 22
  185.0386 6.4 161
  186.0432 5.7 144
  187.0532 9.9 250
  188.0478 4.4 111
  188.0677 0.5 12
  189.0664 0.8 20
  190.0217 0.5 12
  191.0304 2 50
  192.0347 8.6 217
  193.0404 2.7 68
  194.054 2.3 58
  195.0475 0.9 22
  196.0267 1.6 40
  197.0392 8.8 222
  198.0475 16.1 407
  199.0487 7.8 197
  200.0635 2.9 73
  201.0626 0.6 15
  203.032 3.2 80
  204.0367 3.8 96
  205.0442 11.8 298
  206.045 5.2 131
  207.0594 1.2 30
  208.0564 0.5 12
  209.0365 1.4 35
  210.0476 3.2 80
  211.0535 8.7 220
  212.0517 5.5 139
  213.0701 1.8 45
  214.0684 0.8 20
  215.03 1.8 45
  216.0371 12.8 323
  217.0431 9.2 232
  218.0527 10.9 275
  219.0517 1.8 45
  220.0656 0.4 10
  222.0408 1.4 35
  222.0597 0.5 12
  223.0429 5.6 141
  224.0507 2.7 68
  225.0567 3.8 96
  228.0277 0.4 10
  228.0467 0.4 10
  229.0427 3.5 88
  230.0451 4.4 111
  231.056 2.3 58
  231.0712 0.4 10
  232.0641 0.4 10
  235.0474 0.6 15
  236.0508 3 75
  237.0585 0.7 17
  238.0644 1.3 32
  240.0355 0.7 17
  241.0432 1.1 27
  242.0447 2.7 68
  243.0489 8.9 225
  245.0692 0.8 20
  254.0386 0.5 12
  256.0551 1.3 32
//