ACCESSION: MSBNK-Waters-WA000551
RECORD_TITLE: Febarbamate; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-01sj-0693400000-1f6f77c916efa74b58b7
PK$ANNOTATION: m/z type
  406 [M+H]+
  428 [M+Na]+
  444 [M+K]+
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  113 611 611
  114 27 27
  117 31 31
  119 63 63
  134 20 20
  144 8 8
  145 63 63
  146 16 16
  147 8 8
  157 8 8
  158 12 12
  162 259 259
  163 20 20
  172 90 90
  173 12 12
  174 27 27
  177 114 114
  178 8 8
  188 8 8
  190 16 16
  200 24 24
  203 27 27
  205 78 78
  215 24 24
  218 47 47
  233 999 999
  234 78 78
  235 8 8
  242 8 8
  261 8 8
  271 161 161
  272 24 24
  274 168 168
  275 12 12
  289 223 223
  290 35 35
  327 8 8
  332 59 59
  333 8 8
  345 545 545
  346 106 106
  347 8 8
  363 31 31
  367 16 16
  406 39 39
  407 8 8
  423 8 8
  428 693 693
  429 110 110
  430 16 16
  444 94 94
  445 16 16
  446 8 8
//