MassBank Record: LQB00011



 Cer[AS] d41:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00011
RECORD_TITLE: Cer[AS] d41:1; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: , Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC-BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse brain; TwoDicalId=174; MgfFile=160720_brain_EPA_10_Neg; MgfId=2051

CH$NAME: Cer[AS] d41:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C41H81NO4 CH$EXACT_MASS: 652.1019999999999 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(45)41(46)42-38(37-43)39(44)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33+ CH$LINK: INCHIKEY SDFGVADIYWFGIV-LAPDZXRHSA-N
AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B. AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.08026 AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA. AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]- MS$FOCUSED_ION: PRECURSOR_M/Z 710.6307
PK$SPLASH: splash10-0udi-0002009000-80f2988fa01a5701c84b PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 89.023 40 2 235.205 30 1 237.22 276 17 239.239 131 8 250.251 165 10 263.232 111 6 263.247 80 4 266.231 61 3 266.251 156 9 268.265 355 22 280.261 212 13 298.273 173 10 323.322 490 30 323.337 888 55 337.356 60 3 351.311 163 10 351.325 388 24 364.358 141 8 368.352 265 16 369.314 133 8 369.333 489 30 376.353 265 16 380.348 83 5 392.351 53 3 394.368 1031 64 408.368 43 2 409.368 53 3 410.335 51 3 410.364 480 29 412.368 112 6 412.397 60 3 574.594 53 3 584.573 40 2 590.566 50 3 602.549 81 5 602.59 786 49 614.591 82 5 618.566 143 8 618.588 133 8 620.593 173 10 622.617 244 15 632.571 51 3 632.598 265 16 632.623 71 4 648.566 71 4 649.625 50 3 650.539 74 4 650.606 16035 999 650.671 206 12 664.619 62 3 //