MassBank Record: LQB00022



 Cer[NP] t44:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00022
RECORD_TITLE: Cer[NP] t44:0; 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 lung; TwoDicalId=283; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1906

CH$NAME: Cer[NP] t44:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C44H89NO4 CH$EXACT_MASS: 696.1989999999998 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48) CH$LINK: INCHIKEY DFLSLCOGWUJURA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.38844 AC$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$FOCUSED_ION: PRECURSOR_M/Z 754.688
PK$SPLASH: splash10-0006-0012309000-53894b37a801114f81be PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 237.219 90 9 246.979 131 13 253.254 111 11 266.252 30 3 267.232 131 13 267.27 40 4 283.265 214 22 295.263 1274 135 300.986 70 7 307.264 132 14 308.287 121 12 308.303 80 8 312.291 100 10 328.991 100 10 338.353 80 8 339.336 60 6 349.347 202 21 363.364 60 6 364.357 63 6 366.362 244 25 366.382 164 17 367.353 1225 130 370.328 115 12 377.364 80 8 380.396 151 16 381.369 144 15 382.992 73 7 392.363 101 10 392.385 438 46 394.38 73 7 395.39 81 8 404.385 121 12 406.36 60 6 406.393 111 11 406.414 80 8 407.384 70 7 407.412 223 23 408.364 92 9 408.38 550 58 408.394 163 17 410.396 2441 259 410.981 60 6 422.397 1703 180 422.425 112 11 425.377 61 6 436.411 129 13 438.426 246 26 438.445 60 6 450.428 201 21 529.51 60 6 547.004 40 4 615.615 91 9 628.635 140 14 631.596 50 5 633.63 70 7 645.652 40 4 646.636 158 16 650.627 50 5 658.62 204 21 658.642 306 32 658.672 154 16 662.613 86 9 662.637 191 20 662.671 60 6 664.65 85 9 676.638 162 17 676.654 102 10 676.674 122 12 692.408 43 4 692.494 50 5 692.647 142 15 693.65 201 21 694.591 116 12 694.637 3092 328 694.66 9413 999 694.682 2091 222 694.742 55 5 694.886 20 2 695.655 27 2 721.683 60 6 754.623 40 4 754.703 40 4 //