ACCESSION: MSBNK-Waters-WA000571
RECORD_TITLE: Difebarbamate; 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$NAME: Difebarbamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₄₂N₄O₉
CH$EXACT_MASS: 578.29518
CH$SMILES: O(CC(OC(N)=O)CN(C(=O)1)C(N(C(=O)C1(CC)c(c2)cccc2)CC(COCCCC)OC(N)=O)=O)CCCC
CH$IUPAC: InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
CH$LINK: CAS 15687-09-9
CH$LINK: INCHIKEY GJJRIOLBUILIGK-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 18.880 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 45 V

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

PK$SPLASH: splash10-014i-0000191000-93b7133e6bb2754de843
PK$ANNOTATION: m/z type
  579 [M+H]+
  601 [M+Na]+
  617 [M+K]+
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  113 86 86
  174 55 55
  345 16 16
  401 31 31
  402 8 8
  444 31 31
  457 39 39
  458 8 8
  462 12 12
  475 212 212
  476 35 35
  477 8 8
  493 8 8
  500 8 8
  505 82 82
  506 16 16
  518 999 999
  519 200 200
  520 35 35
  536 24 24
  561 8 8
  579 309 309
  580 78 78
  581 12 12
  596 43 43
  597 12 12
  601 184 184
  602 39 39
  617 63 63
  618 12 12
  619 8 8
//