ACCESSION: MSBNK-Waters-WA000552
RECORD_TITLE: Febarbamate; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Febarbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₇N₃O₆
CH$EXACT_MASS: 405.18999
CH$SMILES: CCCCOCC(OC(N)=O)CN(C(=O)1)C(=O)C(CC)(c(c2)cccc2)C(=O)N1
CH$IUPAC: InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)
CH$LINK: CAS 13246-02-1
CH$LINK: INCHIKEY QHZQILHUJDRDAI-UHFFFAOYSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.710 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 45 V

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

PK$SPLASH: splash10-01ot-0459600000-758108efcb9e70dda178
PK$ANNOTATION: m/z type
  406 [M+H]+
  428 [M+Na]+
  444 [M+K]+
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  100 8 8
  113 607 607
  114 27 27
  172 8 8
  233 345 345
  234 24 24
  271 145 145
  272 27 27
  274 59 59
  275 8 8
  289 192 192
  290 20 20
  327 8 8
  332 94 94
  333 12 12
  345 999 999
  346 184 184
  347 16 16
  363 71 71
  364 8 8
  388 8 8
  406 255 255
  407 35 35
  423 47 47
  424 8 8
  428 376 376
  429 59 59
  430 12 12
  444 129 129
  445 20 20
  446 8 8
//