MassBank Record: MSBNK-Waters-WA000570
ACCESSION: MSBNK-Waters-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: 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$CHROMATOGRAPHY: SAMPLING_CONE 60 V
MS$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
//