MassBank Record: WA001463



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

ACCESSION: WA001463
RECORD_TITLE: Flurbiprofen; LC-ESI-Q; MS; NEG; 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$NAME: Flurbiprofen CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H13FO2 CH$EXACT_MASS: 244.08996 CH$SMILES: OC(=O)C(C)c(c2)cc(F)c(c2)c(c1)cccc1 CH$IUPAC: InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) CH$LINK: CAS 5104-49-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.000 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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: splash10-0f92-0900000000-7438d5e7ef5a14503daf PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 101 384 384 102 43 43 104 12 12 119 12 12 125 39 39 126 63 63 128 12 12 136 8 8 139 16 16 143 39 39 151 313 313 152 47 47 153 8 8 162 8 8 165 31 31 171 98 98 176 98 98 177 404 404 178 129 129 179 118 118 180 20 20 195 82 82 197 243 243 198 20 20 199 999 999 200 196 196 214 12 12 218 8 8 227 8 8 243 27 27 247 8 8 259 8 8 261 8 8 279 8 8 280 12 12 290 8 8 293 12 12 294 8 8 299 8 8 308 8 8 312 8 8 328 51 51 329 24 24 334 59 59 336 8 8 339 16 16 342 12 12 343 8 8 344 8 8 352 8 8 356 8 8 359 8 8 360 8 8 362 8 8 367 8 8 369 67 67 371 12 12 372 8 8 397 8 8 405 8 8 422 8 8 434 8 8 436 8 8 437 8 8 443 12 12 449 12 12 457 16 16 470 8 8 478 8 8 487 67 67 489 8 8 491 8 8 509 86 86 510 12 12 516 8 8 523 8 8 525 16 16 526 35 35 536 8 8 544 35 35 556 8 8 560 8 8 570 8 8 571 8 8 575 24 24 577 31 31 578 8 8 579 20 20 585 8 8 592 8 8 601 8 8 604 8 8 613 8 8 616 8 8 625 8 8 //