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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01746

Glycocitridine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01746
RECORD_TITLE: Glycocitridine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids

CH$NAME: Glycocitridine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C13H13NO5
CH$EXACT_MASS: 263.2523
CH$SMILES: COc1ccc2c(OC)c(C=O)c(O)nc2c1OC
CH$IUPAC: InChI=1S/C13H13NO5/c1-17-9-5-4-7-10(12(9)19-3)14-13(16)8(6-15)11(7)18-2/h4-6H,1-3H3,(H,14,16)
CH$LINK: CAS 167504-57-6
CH$LINK: INCHIKEY VWYALKKHDZGUAU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:928053

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0090000000-49991afa5ef652d47f15
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  219.5 2.88 2
  219.6 4.69 4
  219.7 7.48 7
  219.8 10.85 10
  219.9 14.37 14
  220.0 17.57 17
  220.1 19.7 19
  220.2 19.68 19
  220.3 16.78 16
  220.4 11.45 11
  220.5 5.58 5
  220.6 1.4 1
  233.4 2.3 2
  233.5 4.04 4
  233.6 6.96 6
  233.7 11.69 11
  233.8 18.23 18
  233.9 25.05 25
  234.0 29.79 29
  234.1 30.87 30
  234.2 28.0 27
  234.3 21.55 21
  234.4 12.85 12
  234.5 4.68 4
  234.6 0.12 0
  248.6 5.15 5
  248.7 8.1 8
  248.8 12.99 12
  248.9 18.86 18
  249.0 23.84 23
  249.1 26.24 26
  249.2 25.28 25
  249.3 20.84 20
  249.4 13.65 13
  249.5 5.95 5
  249.6 0.77 0
  261.5 1.55 1
  261.6 2.79 2
  261.7 4.1 4
  261.8 5.28 5
  261.9 6.57 6
  262.0 8.35 8
  262.1 10.28 10
  262.2 11.11 11
  262.3 9.63 9
  262.4 6.07 6
  262.5 2.26 2
  263.2 1.05 1
  263.3 2.57 2
  263.4 5.73 5
  263.5 10.64 10
  263.6 18.17 18
  263.7 30.78 30
  263.8 49.93 49
  263.9 72.34 72
  264.0 90.9 90
  264.1 100.0 99
  264.2 97.93 97
  264.3 84.34 84
  264.4 60.09 60
  264.5 31.18 31
  264.6 7.96 7
  264.7 0.0 0
//

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