MassBank Record: LQB00398



 Cer[AS] d42:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00398
RECORD_TITLE: Cer[AS] d42:1; 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=55; MgfFile=160720_brain_EPA_06_Neg__never; MgfId=2042

CH$NAME: Cer[AS] d42:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C42H83NO4 CH$EXACT_MASS: 666.1289999999999 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+ CH$LINK: INCHIKEY WAYLDHLWVYQNSQ-JMUUFCRMSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.1941 AC$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$FOCUSED_ION: PRECURSOR_M/Z 724.6471
PK$SPLASH: splash10-03di-0011109000-88e87defe454e3cb9fa7 PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 217.002 73 0 232.961 50 0 235.199 59 0 237.22 1317 17 239.22 71 0 239.24 572 7 246.978 50 0 248.237 50 0 250.235 61 0 250.252 448 6 250.265 194 2 251.238 75 1 255.229 122 1 262.25 131 1 262.272 50 0 263.236 937 12 263.258 61 0 265.243 63 0 266.248 1214 16 267.233 72 0 267.258 50 0 268.262 2188 29 269.248 50 0 278.244 171 2 280.263 775 10 290.247 438 5 296.259 61 0 298.273 1092 14 308.26 187 2 309.311 71 0 314.962 70 0 326.264 122 1 328.979 80 1 335.334 194 2 337.346 7279 99 338.354 62 0 351.366 264 3 364.358 128 1 365.342 2726 37 367.346 121 1 367.372 80 1 372.358 60 0 378.368 192 2 378.386 102 1 379.374 35 0 382.366 1480 20 383.352 3309 45 390.372 1113 15 394.361 110 1 396.387 60 0 406.365 153 2 408.383 6737 91 423.365 184 2 423.386 82 1 424.341 92 1 424.378 2981 40 426.392 951 12 436.381 71 0 598.585 224 3 598.619 70 0 614.591 90 1 616.545 102 1 616.596 3627 49 616.618 750 10 616.653 97 1 618.622 60 0 628.589 234 3 628.62 91 1 632.573 298 4 632.601 906 12 632.646 61 0 634.568 112 1 634.6 613 8 634.618 551 7 636.597 132 1 636.63 204 2 636.661 92 1 646.567 146 1 646.609 2569 35 662.509 81 1 662.526 225 3 662.554 111 1 662.582 71 0 664.624 73244 999 665.111 66 0 665.585 64 0 665.623 201 2 665.641 102 1 671.573 79 1 724.506 23 0 724.565 30 0 //