ACCESSION: MSBNK-LCSB-LU134352
RECORD_TITLE: Cladribine; LC-ESI-QFT; MS2; CE: 30; 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 2643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2642
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2426334.448975
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$SPLASH: splash10-001j-0960000000-12c77ce2f857fa26192f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.3
  66.0098 C2N3- 1 66.0098 0.19
  105.0205 C4HN4- 3 105.0207 -1.99
  107.0364 C4H3N4- 3 107.0363 0.78
  131.0238 C5HN5- 4 131.0237 0.24
  132.0316 C5H2N5- 4 132.0316 0.26
  134.0473 C5H4N5- 4 134.0472 0.53
  158.0472 C7H4N5- 5 158.0472 -0.38
  167.0006 C5H2ClN5- 3 167.0004 1.12
  168.0083 C5H3ClN5- 4 168.0082 0.31
  194.024 C7H5ClN5- 4 194.0239 0.51
  248.079 C10H10N5O3- 1 248.0789 0.22
  284.0558 C10H11ClN5O3- 1 284.0556 0.57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0139 6286.2 7
  66.0098 6484.3 7
  105.0205 2039.8 2
  107.0364 17167.5 19
  131.0238 75804.2 87
  132.0316 862887.2 999
  134.0473 11730.3 13
  158.0472 13257.3 15
  167.0006 6991.9 8
  168.0083 549576.6 636
  194.024 46866.4 54
  248.079 671390.9 777
  284.0558 450514.7 521
//