ACCESSION: MSBNK-Waters-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: 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 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
//