ACCESSION: MSBNK-Waters-WA001332
RECORD_TITLE: Bromadiolone; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 28772-56-7
CH$LINK: INCHIKEY OWNRRUFOJXFKCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9032589

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 20.880 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0000090000-59d655333b1093f85115
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  120 8 8
  121 12 12
  135 8 8
  137 78 78
  138 8 8
  148 8 8
  161 24 24
  181 16 16
  223 12 12
  250 71 71
  251 20 20
  275 12 12
  277 8 8
  335 8 8
  344 8 8
  447 106 106
  448 27 27
  463 12 12
  525 999 999
  526 302 302
  527 991 991
  528 325 325
  529 51 51
  530 8 8
//