ACCESSION: MSBNK-BAFG-CSL2311094316
RECORD_TITLE: Citalopram-N-oxide; 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$NAME: Citalopram-N-oxide
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical; Transformation_product
CH$FORMULA: C₂₀H₂₁FN₂O₂
CH$EXACT_MASS: 340.1587
CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-]
CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 63284-72-0
CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-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 7.958 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 341.166
MS$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$SPLASH: splash10-00m1-4940000000-46a49cf7e8ba5f2aac25
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  42.0441 2.2 65
  44.0582 0.8 23
  51.0299 1.8 53
  57.0188 15 443
  57.0512 0.8 23
  58.0696 10.4 307
  59.0345 2.1 62
  60.0038 0.6 17
  60.0495 2 59
  63.0555 0.6 17
  65.0444 1.9 56
  70.025 0.5 14
  73.0105 0.6 17
  74.0185 8.6 254
  74.0601 0.4 11
  75.0259 12.8 378
  76.0203 0.4 11
  76.0332 1.5 44
  77.04 5.9 174
  81.0166 2.3 67
  83.0316 33.8 999
  83.0598 0.8 23
  85.0086 1 29
  86.0174 2.4 70
  87.0249 5.9 174
  88.0203 1.7 50
  88.0298 1.1 32
  89.0407 17.1 505
  90.0357 1.5 44
  94.0218 1.1 32
  95.0295 2.6 76
  96.0382 0.8 23
  97.0076 0.5 14
  98.016 6.3 186
  99.0237 4.4 130
  100.0308 1.5 44
  101.0399 1 29
  102.0478 1.9 56
  105.0141 0.7 20
  107.0288 3.2 94
  109.0105 0.5 14
  109.0454 9.2 271
  110.0158 1.1 32
  111.0229 2.2 65
  112.0176 0.6 17
  113.0381 10.6 313
  114.0334 4.2 124
  115.0546 2.5 73
  116.05 1.4 41
  118.0206 0.8 23
  120.0365 3.4 100
  122.0157 3.5 103
  123.0233 5.2 153
  124.0283 1 29
  125.0387 2 59
  126.0456 2.5 73
  127.0538 1.3 38
  128.0618 1.4 41
  131.0283 2.2 65
  132.0231 0.4 11
  133.0444 4.8 141
  134.0138 0.8 23
  135.0225 0.5 14
  137.039 3.4 100
  138.0348 0.7 20
  138.0461 0.7 20
  139.0551 1.4 41
  140.0494 6.1 180
  142.0192 0.5 14
  143.0314 0.8 23
  144.0381 2.8 82
  145.0454 1 29
  146.0146 1.8 53
  146.052 1.6 47
  147.0105 0.6 17
  147.0222 2.4 70
  148.0167 0.5 14
  148.0311 2.4 70
  149.0386 5.2 153
  149.0576 0.5 14
  150.0465 7 206
  151.0548 2.1 62
  152.0606 0.8 23
  155.0303 1.6 47
  156.0348 0.7 20
  157.0449 3.1 91
  158.0386 1.2 35
  159.0255 0.5 14
  160.0208 0.5 14
  161.0392 5.9 174
  162.0462 5 147
  163.054 7.5 221
  164.0497 2.8 82
  164.0649 0.5 14
  166.02 0.5 14
  167.0291 1.9 56
  168.0365 10.3 304
  169.0453 3.6 106
  170.0144 0.6 17
  170.0522 2.6 76
  171.0255 0.9 26
  172.031 1 29
  173.0387 3.5 103
  174.046 8.3 245
  175.0481 3.3 97
  176.055 1.7 50
  177.0563 0.7 20
  179.0296 2.8 82
  180.0355 5.6 165
  181.0448 14.6 431
  182.0448 3.4 100
  183.0618 1 29
  185.0386 2 59
  186.0453 3.6 106
  187.0529 9.8 289
  187.076 0.6 17
  188.05 12.7 375
  189.0683 1.1 32
  190.067 1.1 32
  191.0303 0.7 20
  192.0366 8.1 239
  193.0397 4.8 141
  194.0523 5.1 150
  195.0487 1.6 47
  197.0374 6.1 180
  198.0463 18.3 540
  199.0468 13.8 407
  200.0597 6.5 192
  201.0601 1.9 56
  203.0257 0.7 20
  204.0377 1.6 47
  205.0443 8.8 260
  206.0394 7 206
  207.0558 3.3 97
  208.055 3.7 109
  209.0345 0.6 17
  210.0429 1.2 35
  211.0545 5.7 168
  212.0509 6.7 198
  213.0687 3.2 94
  214.0635 1.5 44
  216.0358 6 177
  217.0445 8.9 263
  218.0524 25.1 741
  219.0507 4.7 138
  220.0709 1.3 38
  222.043 0.7 20
  223.0406 3.4 100
  224.0504 3.6 106
  225.0567 9.6 283
  226.068 0.7 20
  227.0658 0.5 14
  229.0445 1.3 38
  230.0417 3.1 91
  231.0572 5.5 162
  232.0564 2.2 65
  236.0493 1.8 53
  237.0582 1.1 32
  238.0639 5 147
  242.045 1.5 44
  243.047 7.5 221
  244.0554 4.5 133
  245.0636 4.9 144
  256.0578 1.6 47
  258.0716 0.7 20
//