MassBank Record: WA000570



 Difebarbamate; LC-ESI-Q; MS; POS; 60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000570
RECORD_TITLE: Difebarbamate; 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 15687-09-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.880 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-02t9-0601493000-5c0972927956713a299f PK$ANNOTATION: m/z type 579 [M+H]+ 601 [M+Na]+ 617 [M+K]+ PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 113 756 756 114 31 31 122 8 8 157 12 12 172 55 55 174 368 368 175 24 24 200 31 31 218 12 12 228 8 8 233 39 39 271 20 20 274 12 12 289 27 27 327 43 43 329 16 16 332 8 8 345 118 118 346 16 16 370 12 12 372 12 12 383 8 8 388 8 8 401 188 188 402 39 39 419 16 16 444 106 106 445 12 12 457 78 78 458 16 16 462 20 20 475 262 262 476 55 55 477 8 8 500 12 12 505 82 82 506 16 16 518 999 999 519 219 219 520 35 35 536 24 24 579 168 168 580 47 47 581 8 8 596 12 12 601 368 368 602 90 90 603 20 20 617 90 90 618 16 16 619 12 12 //