MassBank Record: WA001331



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

ACCESSION: WA001331
RECORD_TITLE: Bromadiolone; LC-ESI-Q; MS; NEG; 75 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$NAME: Bromadiolone CH$COMPOUND_CLASS: N/A CH$FORMULA: C30H23BrO4 CH$EXACT_MASS: 526.07797 CH$SMILES: C(C=1C(c(c5)cccc5)CC(O)c(c4)ccc(c4)c(c3)ccc(Br)c3)(=O)Oc(c2)c(ccc2)C1O CH$IUPAC: InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 CH$LINK: CAS 28772-56-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 20.880 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
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0240090000-fc31e448f3edec1f2677 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 117 39 39 119 16 16 120 24 24 121 20 20 133 8 8 135 43 43 137 247 247 138 12 12 145 12 12 153 8 8 161 102 102 162 12 12 181 82 82 182 8 8 187 16 16 195 16 16 206 16 16 207 24 24 219 16 16 221 78 78 222 24 24 223 67 67 224 16 16 237 47 47 238 12 12 247 8 8 249 8 8 250 650 650 251 161 161 252 20 20 261 16 16 263 51 51 264 16 16 265 31 31 273 35 35 274 8 8 275 51 51 361 8 8 363 8 8 377 12 12 387 20 20 389 20 20 397 12 12 447 67 67 448 20 20 463 20 20 465 16 16 466 8 8 467 8 8 507 12 12 509 16 16 510 8 8 525 913 913 526 290 290 527 999 999 528 313 313 529 51 51 530 12 12 //