ACCESSION: MSBNK-BGC_Munich-RP030913
RECORD_TITLE: N4-Acetylcytidine; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 309

CH$NAME: N4-Acetylcytidine
CH$NAME: SCHEMBL14929347
CH$NAME: N-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₃O₆
CH$EXACT_MASS: 285.0961
CH$SMILES: CC(=O)Nc1ccn(c(=O)n1)[C@H]2[C@H](C([C@H](O2)CO)O)O
CH$IUPAC: InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8?,9+,10-/m1/s1
CH$LINK: PUBCHEM CID:89551892
CH$LINK: INCHIKEY NIDVTARKFBZMOT-HZRXXTQPSA-N
CH$LINK: CHEMSPIDER 23498770

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.186 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.0893
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0888
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-053r-9300000000-18790bfa156b97795f30
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  67.0308 54 269
  81.0464 200 999
  109.0408 100 499
//