ACCESSION: MSBNK-BAFG-CSL2311095921
RECORD_TITLE: Didesmethyl-citalopram; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a5a-2690000000-ba0c35700c59681d66fe
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  57.0203 13.9 105
  59.0341 4.6 34
  65.0428 1.7 12
  74.0185 1.8 13
  75.0259 6 45
  77.0415 5.3 40
  83.0316 99 753
  87.0246 1.5 11
  89.0404 41.6 316
  90.0359 2.8 21
  95.0301 3.8 28
  99.0251 2.4 18
  101.0395 4.5 34
  107.0289 1.8 13
  109.0448 131.3 999
  113.0388 11.2 85
  114.0352 5.4 41
  115.055 9.8 74
  116.0489 17.4 132
  120.0358 1.5 11
  125.0378 3.1 23
  126.0458 2.5 19
  127.0544 6.9 52
  128.061 4 30
  133.044 10.6 80
  139.0537 7.2 54
  140.0493 33.7 256
  142.0568 1.7 12
  146.0515 3.4 25
  149.0391 2.5 19
  150.0455 3 22
  151.0508 2.4 18
  152.0586 2.3 17
  153.0578 1.8 13
  155.0635 1.4 10
  157.0443 2.7 20
  161.038 1.4 10
  163.0551 6.2 47
  164.0516 2.7 20
  166.0641 2 15
  168.0366 3.4 25
  169.0437 2.5 19
  170.0531 8 60
  173.0387 2.1 15
  174.0463 6 45
  175.052 5.5 41
  176.0586 3 22
  177.0552 2.3 17
  181.045 11.9 90
  182.0487 3.4 25
  183.0616 6.5 49
  186.0455 1.8 13
  187.0545 10.8 82
  188.0497 8.2 62
  189.0661 8.2 62
  190.0644 7.5 57
  192.0349 1.9 14
  193.0445 3.8 28
  194.0519 15.2 115
  195.0506 5.9 44
  196.0683 1.9 14
  198.046 5.2 39
  199.053 22.9 174
  200.0614 26.7 203
  201.0615 11.1 84
  202.0726 3.1 23
  205.0444 5.7 43
  206.0527 7.8 59
  207.06 26.4 200
  208.0555 27.4 208
  211.0544 2.5 19
  212.05 6.4 48
  213.0696 20.3 154
  214.0657 14.9 113
  215.083 1.9 14
  217.0412 4.5 34
  218.052 38.7 294
  219.0599 34.8 264
  220.0667 27.6 209
  221.0654 17.5 133
  224.0585 2.6 19
  225.0564 21.7 165
  226.065 21.8 165
  227.0722 19.2 146
  228.0584 1.4 10
  230.0455 1.7 12
  231.0582 10.3 78
  232.057 24.1 183
  233.0748 14.6 111
  234.0723 4.4 33
  238.0644 11.5 87
  239.0745 3.4 25
  240.0804 17.5 133
  242.0569 1.8 13
  243.0499 5 38
  244.0583 14.2 108
  245.0633 106.6 811
  246.0728 8.6 65
  247.0708 1.6 12
  256.0559 1.6 12
  258.0707 12.1 92
  259.0785 5.3 40
//