MassBank Record: LQB00405



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

ACCESSION: LQB00405
RECORD_TITLE: Cer[NP] 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=100; MgfFile=160907_Small_Intestine_normal_Neg_05; MgfId=1993

CH$NAME: Cer[NP] t41:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C41H83NO4 CH$EXACT_MASS: 654.1179999999999 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45) CH$LINK: INCHIKEY MBPABCUJJLJOFM-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.05444 AC$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$FOCUSED_ION: PRECURSOR_M/Z 712.6428
PK$SPLASH: splash10-0udi-0025109000-296b0cd15963039f2623 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 223.209 50 1 225.221 265 8 237.219 101 3 241.218 73 2 250.249 40 1 253.219 142 4 255.231 1194 39 263.236 143 4 266.243 52 1 266.385 52 1 267.231 5344 175 279.23 203 6 280.26 508 16 280.274 122 4 284.259 256 8 316.277 194 6 316.289 152 4 335.327 479 15 337.343 310 10 338.346 43 1 339.335 73 2 351.365 83 2 352.227 62 2 352.356 1573 51 353.34 4342 142 364.353 60 1 365.34 94 3 366.37 356 11 367.348 192 6 367.359 284 9 376.355 100 3 378.345 72 2 378.369 1469 48 380.358 87 2 382.37 121 3 390.37 245 8 393.351 81 2 394.366 3257 107 396.381 9120 299 396.43 75 2 408.381 7269 238 410.393 133 4 410.415 60 1 422.397 120 3 535.528 34 1 586.575 174 5 586.594 317 10 588.604 95 3 598.591 60 1 602.587 172 5 604.598 111 3 616.596 1803 59 616.616 435 14 620.557 51 1 620.588 378 12 620.609 377 12 622.613 163 5 634.581 71 2 634.611 744 24 650.558 121 3 650.608 100 3 652.62 30426 999 684.647 20 0 712.663 50 1 //