ACCESSION: MSBNK-LCSB-LU134305
RECORD_TITLE: Cladribine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1343
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5671
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5668
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cladribine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂ClN₅O₃
CH$EXACT_MASS: 285.0629
CH$SMILES: NC1=NC(Cl)=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
CH$LINK: CAS 4291-63-8
CH$LINK: CHEBI 567361
CH$LINK: KEGG D01370
CH$LINK: PUBCHEM CID:20279
CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N
CH$LINK: CHEMSPIDER 19105

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.837 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0701
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2642038.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0089-1900000000-32bc71db1638f02f83a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.2
  53.0386 C4H5+ 1 53.0386 1.27
  57.0336 C3H5O+ 2 57.0335 1.34
  69.0335 C4H5O+ 2 69.0335 0.38
  70.04 C2H4N3+ 1 70.04 0.21
  71.0492 C4H7O+ 2 71.0491 0.54
  73.0284 C3H5O2+ 2 73.0284 0.27
  80.0244 C3H2N3+ 1 80.0243 1.14
  81.0335 C5H5O+ 2 81.0335 0.52
  92.0244 C4H2N3+ 3 92.0243 0.53
  99.0442 C5H7O2+ 3 99.0441 1.71
  105.0336 C7H5O+ 3 105.0335 1.36
  107.0353 C4H3N4+ 3 107.0352 0.73
  117.0545 C5H9O3+ 4 117.0546 -0.92
  134.0462 C5H4N5+ 4 134.0461 0.65
  135.0302 C5H3N4O+ 4 135.0301 0.59
  152.0568 C5H6N5O+ 3 152.0567 0.66
  160.9733 C2ClN5O2+ 2 160.9735 -1.2
  170.0229 C5H5ClN5+ 4 170.0228 0.52
  171.0068 C5H4ClN4O+ 4 171.0068 0.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 8755.3 16
  53.0386 9849.1 18
  57.0336 12633.6 23
  69.0335 43023.5 81
  70.04 2962.3 5
  71.0492 32057.7 60
  73.0284 59471.5 112
  80.0244 10008.8 18
  81.0335 17150.6 32
  92.0244 9138.8 17
  99.0442 16278 30
  105.0336 2211.7 4
  107.0353 64832.3 122
  117.0545 3187.5 6
  134.0462 528670.3 999
  135.0302 30490.5 57
  152.0568 109589.7 207
  160.9733 2560.9 4
  170.0229 273590.2 516
  171.0068 1983.7 3
//