MassBank Record: LQB00389



 Cer[AP] t38:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00389
RECORD_TITLE: Cer[AP] t38:0; 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 small intestine; TwoDicalId=1381; MgfFile=160907_Small_Intestine_DHA_Neg_11_never; MgfId=1571

CH$NAME: Cer[AP] t38:0 CH$COMPOUND_CLASS: Cer_AP CH$FORMULA: C38H77NO5 CH$EXACT_MASS: 628.036 CH$SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44) CH$LINK: INCHIKEY RYCCNLKFNBMCIU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.93989 AC$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$FOCUSED_ION: PRECURSOR_M/Z 686.5913
PK$SPLASH: splash10-004i-0023009000-377160f035177b5eca08 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 225.215 23 11 250.258 20 9 253.222 23 11 255.233 84 41 266.243 20 9 267.23 100 49 279.227 20 9 280.261 70 34 281.284 286 140 284.26 43 21 306.274 23 11 309.282 70 34 323.302 20 9 326.304 60 29 327.287 286 140 338.301 20 9 352.32 30 14 368.311 20 9 370.319 70 34 370.34 121 59 382.326 173 85 579.183 21 10 608.562 71 34 626.565 2032 999 626.594 320 157 //