ACCESSION: MSBNK-LCSB-LU134354
RECORD_TITLE: Cladribine; LC-ESI-QFT; MS2; CE: 60; 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 2626
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2625
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2478494.151855
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$SPLASH: splash10-001i-1900000000-42acdaff865f71cc7357
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.47
  66.0098 C2N3- 1 66.0098 0.08
  78.0098 C3N3- 1 78.0098 0.22
  90.0097 C4N3- 2 90.0098 -0.36
  105.0207 C4HN4- 3 105.0207 0.34
  107.0363 C4H3N4- 3 107.0363 -0.64
  131.0238 C5HN5- 4 131.0237 0.12
  132.0316 C5H2N5- 4 132.0316 -0.08
  158.0471 C7H4N5- 5 158.0472 -0.67
  167.0004 C5H2ClN5- 3 167.0004 -0.07
  168.0083 C5H3ClN5- 4 168.0082 0.04
  194.024 C7H5ClN5- 4 194.0239 0.35
  248.0792 C10H10N5O3- 1 248.0789 1.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0138 5174.9 4
  66.0098 210253.4 201
  78.0098 11805.8 11
  90.0097 8320.6 7
  105.0207 47777.4 45
  107.0363 24474.2 23
  131.0238 240578 230
  132.0316 1042211.7 999
  158.0471 33119 31
  167.0004 17176.6 16
  168.0083 81409.4 78
  194.024 10834.1 10
  248.0792 7748.8 7
//