MassBank Record: LQB00395



 Cer[AS] d38:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00395
RECORD_TITLE: Cer[AS] d38:1; 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=1456; MgfFile=160720_brain_AA_18_Neg; MgfId=1742

CH$NAME: Cer[AS] d38:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C38H75NO4 CH$EXACT_MASS: 610.0209999999998 CH$SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-37,40-42H,3-29,31,33-34H2,1-2H3,(H,39,43)/b32-30+ CH$LINK: INCHIKEY CFYLSUZUMMPFNC-NHQGMKOOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.49298 AC$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$FOCUSED_ION: PRECURSOR_M/Z 668.582
PK$SPLASH: splash10-0a4i-0011019000-c27b86360fd0c36a516f PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 176.986 30 11 237.22 50 19 239.242 43 17 250.252 56 22 266.254 73 29 268.262 152 60 281.254 30 11 281.284 336 134 290.246 30 11 309.271 30 11 309.285 122 48 326.308 113 45 327.278 30 11 327.295 103 41 352.31 50 19 352.323 176 70 368.316 80 31 370.337 30 11 542.539 20 7 560.519 50 19 560.527 81 32 560.538 60 23 560.554 51 20 560.565 40 15 564.557 61 24 576.526 73 29 578.534 23 9 590.553 153 61 608.521 215 85 608.555 2502 999 608.57 901 360 608.581 484 193 //