ACCESSION: MSBNK-LCSB-LU134356
RECORD_TITLE: Cladribine; LC-ESI-QFT; MS2; CE: 90; 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 2617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2616
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2251937.285156
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$SPLASH: splash10-0159-9800000000-8745926f107fb09b2b44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.6
  66.0098 C2N3- 1 66.0098 -0.04
  78.0097 C3N3- 1 78.0098 -0.27
  90.0098 C4N3- 3 90.0098 0.49
  104.0128 C4N4- 3 104.0128 -0.78
  105.0207 C4HN4- 3 105.0207 -0.03
  107.0363 C4H3N4- 3 107.0363 -0.43
  131.0237 C5HN5- 4 131.0237 -0.22
  132.0316 C5H2N5- 4 132.0316 0.03
  158.0478 C7H4N5- 4 158.0472 3.97
  167.0001 C5H2ClN5- 4 167.0004 -1.9
  168.0084 C5H3ClN5- 4 168.0082 0.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0138 2167.3 6
  66.0098 314875.5 999
  78.0097 9307.8 29
  90.0098 12120 38
  104.0128 5403.5 17
  105.0207 25962.4 82
  107.0363 7507.8 23
  131.0237 152419.2 483
  132.0316 127031.4 403
  158.0478 1824.5 5
  167.0001 4641.9 14
  168.0084 3226.1 10
//