MassBank Record: LQB00404



 Cer[NP] t40:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00404
RECORD_TITLE: Cer[NP] t40:0; 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=182; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=2025

CH$NAME: Cer[NP] t40:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C40H81NO4 CH$EXACT_MASS: 640.0909999999999 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44) CH$LINK: INCHIKEY CIMNZQFRNXDRER-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.84217 AC$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$FOCUSED_ION: PRECURSOR_M/Z 698.6279
PK$SPLASH: splash10-000i-0027009000-40034545f0c9250c3b14 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 225.22 224 11 237.223 50 2 239.235 43 2 250.255 60 2 255.231 766 38 263.242 44 2 266.397 58 2 267.231 3459 171 279.227 101 5 279.246 41 2 280.261 286 14 280.28 51 2 281.244 50 2 284.258 142 7 297.244 70 3 316.282 183 9 321.31 163 8 321.329 50 2 323.329 152 7 338.24 41 2 338.339 2057 102 339.324 2878 142 350.344 45 2 352.357 397 19 353.341 243 12 362.338 125 6 364.355 1276 63 366.37 63 3 376.354 204 10 380.35 1990 98 381.169 42 2 382.333 101 5 382.364 5343 265 394.365 4828 239 396.381 71 3 408.386 61 3 445.399 50 2 505.423 120 5 572.574 256 12 584.567 50 2 588.578 70 3 590.589 80 3 602.588 1439 71 606.533 50 2 606.572 387 19 606.591 214 10 608.569 50 2 608.595 132 6 620.551 50 2 620.588 448 22 620.619 81 4 636.579 120 5 638.412 66 3 638.602 20149 999 //