MassBank Record: WA001330



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

ACCESSION: WA001330
RECORD_TITLE: Bromadiolone; LC-ESI-Q; MS; NEG; 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$NAME: Bromadiolone CH$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0ufr-0490040000-e724e6ef8f12ebe81d6d PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 115 8 8 117 125 125 118 12 12 120 12 12 121 31 31 130 27 27 131 8 8 133 8 8 135 71 71 137 231 231 138 20 20 141 27 27 143 20 20 145 24 24 153 12 12 161 145 145 162 12 12 179 12 12 181 121 121 182 20 20 187 27 27 193 8 8 195 47 47 206 67 67 207 82 82 208 16 16 219 78 78 220 12 12 221 118 118 222 35 35 223 78 78 224 24 24 237 74 74 238 12 12 247 12 12 249 8 8 250 999 999 251 208 208 252 27 27 261 20 20 263 106 106 264 27 27 265 39 39 266 8 8 273 59 59 275 67 67 276 20 20 387 24 24 389 24 24 447 12 12 448 8 8 463 16 16 465 24 24 507 8 8 509 16 16 525 435 435 526 133 133 527 431 431 528 137 137 529 27 27 //