MassBank Record: MSBNK-Washington_State_Univ-BML00423
ACCESSION: MSBNK-Washington_State_Univ-BML00423
RECORD_TITLE: Cyclocytidine; 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 0.048
CH$NAME: Cyclocytidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11N3O4
CH$EXACT_MASS: 225.074956
CH$SMILES: C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N
CH$IUPAC: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2
CH$LINK: CAS
10212-25-6
CH$LINK: CHEMSPIDER
245688
CH$LINK: PUBCHEM
CID:279063
CH$LINK: INCHIKEY
BBDAGFIXKZCXAH-UHFFFAOYSA-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 POSITIVE
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 0.351
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0823
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-3174e1863f741a3601f8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
104.0354 22 24
105.045 488 537
106.0291 45 50
106.051 109 120
107.0198 30 33
107.0266 50 55
107.0596 908 999
107.0901 38 42
108.0437 551 606
108.0665 20 22
109.0381 23 25
110.0268 128 141
111.0562 43 47
112.0493 457 503
117.0434 351 386
117.0566 28 31
118.023 41 45
118.0572 52 57
119.0416 34 37
119.0581 304 334
119.0767 31 34
120.0439 29 32
120.0513 99 109
121.0327 27 30
121.061 122 134
122.0347 77 85
122.0705 90 99
123.0511 103 113
133.0329 22 24
133.0447 112 123
133.0655 33 36
135.0163 61 67
135.0543 703 773
135.0848 35 39
136.053 48 53
148.048 65 72
149.0538 174 191
150.0648 158 174
151.051 89 98
159.0435 28 31
160.0498 92 101
161.0359 209 230
162.0668 301 331
178.0588 138 152
//