MassBank Record: LQB00399



 Cer[AS] d42:2; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00399
RECORD_TITLE: Cer[AS] d42:2; 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=308; MgfFile=160720_brain_DHA_11_Neg__never; MgfId=1922

CH$NAME: Cer[AS] d42:2 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C42H81NO4 CH$EXACT_MASS: 664.1129999999999 CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H81NO4/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/h21-22,34,36,39-41,44-46H,3-20,23-33,35,37-38H2,1-2H3,(H,43,47)/b22-21-,36-34+ CH$LINK: INCHIKEY PYGVPCBXCGQXNA-SZHIUZGGSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.9035 AC$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$FOCUSED_ION: PRECURSOR_M/Z 722.6282
PK$SPLASH: splash10-03di-0011009000-c2e8041aec73b35726c4 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 237.222 337 17 239.229 90 4 239.243 143 7 250.255 182 9 255.233 40 2 262.256 40 2 263.235 202 10 266.251 264 13 268.25 185 9 268.271 417 21 271.216 70 3 278.249 50 2 280.262 120 6 290.246 60 3 298.274 193 10 298.286 71 3 308.257 50 2 335.332 1183 61 363.32 408 21 363.339 184 9 365.336 70 3 376.355 45 2 380.335 71 3 380.353 296 15 381.335 816 42 388.354 184 9 392.353 43 2 406.364 1122 58 422.352 112 5 422.363 407 21 424.368 143 7 424.39 90 4 596.585 80 4 614.54 101 5 614.585 775 40 626.598 80 4 630.555 112 5 630.592 183 9 632.595 121 6 637.589 100 5 644.556 70 3 644.596 490 25 644.643 40 2 662.098 30 1 662.527 50 2 662.606 19282 999 662.68 55 2 663.637 40 2 722.57 30 1 //