MassBank Record: WA001729



 Ceftriaxone; LC-ESI-Q; MS; POS; 75 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001729
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Ceftriaxone CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H18N8O7S3 CH$EXACT_MASS: 554.04606 CH$SMILES: CON=C(C(=O)NC(C(=O)2)C([H])(S3)N(C(C(O)=O)=C(CSC(=N4)N(C)N=C(O)C(=O)4)C3)2)c(c1)nc(N)s1 CH$IUPAC: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1 CH$LINK: CAS 73384-59-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 10.620 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0911010000-cb467d0007f64438e604 PK$NUM_PEAK: 147 PK$PEAK: m/z int. rel.int. 100 31 31 101 20 20 102 16 16 106 43 43 107 55 55 108 39 39 110 35 35 111 16 16 112 180 180 114 74 74 116 20 20 118 12 12 121 12 12 122 16 16 124 31 31 125 999 999 126 415 415 127 71 71 128 35 35 129 12 12 133 43 43 134 20 20 135 12 12 137 24 24 138 12 12 139 110 110 140 145 145 141 231 231 142 39 39 144 12 12 151 31 31 152 59 59 153 63 63 154 24 24 156 114 114 157 16 16 160 12 12 165 12 12 166 24 24 167 219 219 168 39 39 176 20 20 177 16 16 178 12 12 179 27 27 181 78 78 182 86 86 183 39 39 184 20 20 185 12 12 190 12 12 191 8 8 193 20 20 195 12 12 197 24 24 198 8 8 201 47 47 203 8 8 204 8 8 205 12 12 209 35 35 210 16 16 211 47 47 213 24 24 215 16 16 216 12 12 217 12 12 218 8 8 221 16 16 224 8 8 225 8 8 227 20 20 230 16 16 232 24 24 233 16 16 235 12 12 241 35 35 243 12 12 244 8 8 247 8 8 248 27 27 249 16 16 250 8 8 252 8 8 253 12 12 255 8 8 260 16 16 262 8 8 264 8 8 266 8 8 276 12 12 277 27 27 278 8 8 281 8 8 285 8 8 291 8 8 293 12 12 296 8 8 299 8 8 301 8 8 309 8 8 324 43 43 326 8 8 330 8 8 337 8 8 346 12 12 352 8 8 353 8 8 355 12 12 368 16 16 374 16 16 384 43 43 390 90 90 391 27 27 392 27 27 396 106 106 397 12 12 398 8 8 400 8 8 414 8 8 415 8 8 418 8 8 422 8 8 428 74 74 434 59 59 438 8 8 446 12 12 447 12 12 448 8 8 450 20 20 452 12 12 454 8 8 466 59 59 467 8 8 488 8 8 490 8 8 555 110 110 556 20 20 557 16 16 577 51 51 578 20 20 589 8 8 593 157 157 594 55 55 595 35 35 596 8 8 611 8 8 //