MassBank Record: PR010003



 Citric acid; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010003
RECORD_TITLE: Citric acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Citric acid CH$NAME: 2-Hydroxytricarballylic acid CH$NAME: Citrate CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H8O7 CH$EXACT_MASS: 192.02700 CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: CHEBI 30769 CH$LINK: CHEMPDB CIT CH$LINK: KEGG C00158 CH$LINK: NIKKAJI J2.824J CH$LINK: PUBCHEM 3458
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_INDEX 1803.9 AC$CHROMATOGRAPHY: RETENTION_TIME 443.194 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4 MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9531000000-b6fd7d038634694f0873 PK$NUM_PEAK: 167 PK$PEAK: m/z int. rel.int. 60 4 4 61 12 12 62 1 1 63 2 2 65 2 2 66 9 9 67 78 78 68 1 1 69 10 10 70 6 6 71 5 5 72 36 36 73 999 999 74 88 88 75 124 124 76 11 11 77 25 25 78 2 2 79 4 4 81 1 1 82 1 1 83 3 3 84 2 2 85 3 3 86 1 1 87 3 3 88 2 2 89 3 3 92 1 1 93 4 4 95 7 7 96 1 1 97 6 6 98 1 1 99 18 18 100 2 2 101 6 6 102 2 2 103 9 9 104 1 1 105 2 2 111 10 10 112 1 1 113 3 3 114 1 1 115 23 23 116 10 10 117 18 18 118 2 2 119 5 5 127 1 1 129 40 40 130 5 5 131 31 31 132 5 5 133 59 59 134 8 8 135 7 7 139 6 6 141 10 10 142 2 2 143 23 23 144 3 3 145 3 3 146 1 1 147 383 383 148 60 60 149 62 62 150 8 8 151 4 4 155 1 1 156 1 1 157 7 7 158 1 1 159 2 2 161 2 2 163 6 6 164 1 1 169 4 4 170 1 1 171 5 5 172 1 1 173 3 3 175 1 1 177 1 1 183 45 45 184 7 7 185 14 14 186 2 2 187 1 1 189 5 5 190 4 4 191 5 5 192 1 1 193 1 1 201 3 3 203 1 1 204 3 3 205 3 3 206 1 1 207 8 8 208 1 1 209 1 1 211 63 63 212 10 10 213 11 11 214 1 1 215 9 9 216 2 2 217 16 16 218 3 3 219 2 2 221 25 25 222 6 6 223 3 3 229 7 7 230 2 2 231 13 13 232 2 2 233 1 1 243 1 1 244 1 1 245 2 2 257 27 27 258 6 6 259 6 6 260 1 1 272 1 1 273 243 243 274 54 54 275 24 24 276 3 3 285 6 6 286 1 1 287 2 2 301 4 4 302 1 1 303 5 5 304 2 2 305 12 12 306 3 3 307 2 2 319 3 3 320 1 1 331 1 1 333 2 2 334 1 1 346 1 1 347 43 43 348 13 13 349 7 7 350 1 1 362 1 1 363 35 35 364 11 11 365 5 5 366 1 1 374 1 1 375 31 31 376 10 10 377 5 5 378 1 1 464 1 1 465 16 16 466 6 6 467 3 3 468 1 1 //