ACCESSION: MSBNK-Washington_State_Univ-BML01799
RECORD_TITLE: N4-Anisoyl-2'-deoxycytidine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.794

CH$NAME: N4-Anisoyl-2'-deoxycytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₉N₃O₆
CH$EXACT_MASS: 361.127385
CH$SMILES: COC1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)C3C[C@H]([C@@H](O3)CO)O
CH$IUPAC: InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15?/m1/s1
CH$LINK: CAS 48212-99-3
CH$LINK: CHEMSPIDER 2301334
CH$LINK: PUBCHEM CID:3037652
CH$LINK: INCHIKEY ZASFNFUJGOZQBW-NEJHNUGDSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.844
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 211
MS$FOCUSED_ION: PRECURSOR_M/Z 360.1201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08i0-0970000000-dbd870611764808db0ae
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  102.0311 27 91
  105.0452 69 231
  106.0267 39 131
  106.05 30 101
  107.0491 87 292
  117.0409 38 127
  118.0299 40 134
  120.0216 53 178
  131.0369 23 77
  133.038 69 231
  134.0487 46 154
  146.0196 54 181
  148.5555 32 107
  151.0343 24 80
  156.9894 24 80
  158.5794 64 215
  169.0476 23 77
  175.0494 43 144
  183.0533 55 184
  184.0251 54 181
  184.0562 21 70
  185.0492 94 315
  187.8247 30 101
  197.0399 21 70
  198.0523 39 131
  199.0492 149 500
  200.0709 62 208
  201.0601 27 91
  201.0719 66 221
  203.0912 23 77
  209.0757 29 97
  211.0506 298 999
  212.0608 91 305
  225.0634 33 111
  227.082 257 862
  241.097 42 141
  244.0636 24 80
  251.5479 27 91
  262.5008 36 121
  317.1104 21 70
  342.5387 20 67
  346.0901 27 91
//