MassBank Record: LQB00005



 Cer[AP] t41:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00005
RECORD_TITLE: Cer[AP] t41:0; 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=318; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=2070

CH$NAME: Cer[AP] t41:0 CH$COMPOUND_CLASS: Cer_AP CH$FORMULA: C41H83NO5 CH$EXACT_MASS: 670.117 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47) CH$LINK: INCHIKEY LXCDJSOYWPJYDC-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.93959 AC$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$FOCUSED_ION: PRECURSOR_M/Z 728.6371
PK$SPLASH: splash10-014i-0002109000-624e4281ac53aefa6b81 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 88.042 10 2 100.041 6 1 141.011 9 2 225.222 18 4 241.216 6 1 253.211 20 4 253.228 14 3 255.231 110 25 266.249 8 1 267.23 128 29 268.258 6 1 279.228 22 5 280.263 28 6 281.247 29 6 284.258 38 8 308.257 18 4 309.31 12 2 316.28 22 5 321.312 12 2 323.33 347 80 337.346 38 8 351.32 40 9 351.337 24 5 355.308 13 3 364.355 32 7 368.339 26 6 368.354 92 21 369.332 506 117 376.354 28 6 382.36 11 2 383.353 26 6 394.363 68 15 410.359 40 9 412.377 285 66 424.377 236 54 426.394 12 2 438.387 18 4 578.348 10 2 602.584 16 3 620.605 14 3 632.593 26 6 636.568 12 2 636.606 16 3 639.596 9 2 640.617 12 2 650.591 26 6 650.614 46 10 666.5 10 2 666.582 14 3 668.397 8 1 668.615 4315 999 668.706 8 1 682.632 52 12 728.521 4 0 728.57 5 1 //