ACCESSION: MSBNK-LCSB-LU134355
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 2634
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2632
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 NEGATIVE
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 10.813 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 276.0309
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2369451.421631
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$SPLASH: splash10-001i-3900000000-1e50884799359687c7e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.21
  66.0098 C2N3- 1 66.0098 0.19
  78.0098 C3N3- 1 78.0098 0.22
  90.0098 C4N3- 3 90.0098 0.49
  104.0129 C4N4- 3 104.0128 0.47
  105.0207 C4HN4- 3 105.0207 0.12
  107.0363 C4H3N4- 3 107.0363 -0.64
  131.0238 C5HN5- 4 131.0237 0.12
  132.0316 C5H2N5- 4 132.0316 0.03
  158.0471 C7H4N5- 5 158.0472 -0.96
  167.0001 C5H2ClN5- 4 167.0004 -1.81
  168.0083 C5H3ClN5- 4 168.0082 0.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0138 4363 11
  66.0098 269652.2 698
  78.0098 10581.2 27
  90.0098 11880.8 30
  104.0129 3929.1 10
  105.0207 40970.6 106
  107.0363 10956.2 28
  131.0238 206551.3 534
  132.0316 385848.9 999
  158.0471 11238.8 29
  167.0001 9768.1 25
  168.0083 17427.1 45
//