MassBank Record: LQB00006



 Cer[AP] t42:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00006
RECORD_TITLE: Cer[AP] t42:0; 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=110; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=2092

CH$NAME: Cer[AP] t42:0 CH$COMPOUND_CLASS: Cer_AP CH$FORMULA: C42H85NO5 CH$EXACT_MASS: 684.144 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48) CH$LINK: INCHIKEY ZFUXWVVVWGWGPQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.1006 AC$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$FOCUSED_ION: PRECURSOR_M/Z 742.6535
PK$SPLASH: splash10-001i-0002109000-96435a20299541b68f2d PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 88.037 60 1 225.219 50 1 239.24 33 1 251.229 30 0 253.222 111 3 255.232 746 23 267.231 704 22 268.263 50 1 269.238 30 0 279.234 83 2 280.264 101 3 281.253 53 1 284.258 309 9 298.272 50 1 308.255 70 2 316.284 142 4 335.35 47 1 337.345 2073 65 351.363 71 2 365.324 60 1 365.342 297 9 378.367 153 4 379.356 80 2 382.367 736 23 383.35 3945 125 390.366 180 5 398.356 43 1 408.383 531 16 424.377 172 5 426.391 2283 72 438.392 1748 55 588.594 20 0 616.603 110 3 618.604 30 0 628.59 23 0 632.598 20 0 634.596 30 0 646.59 133 4 646.614 183 5 646.645 50 1 650.608 203 6 652.625 120 3 664.621 489 15 664.65 61 1 680.487 120 3 680.543 40 1 681.671 36 1 682.362 30 0 682.632 31503 999 682.84 23 0 //