MassBank Record: LQB00406



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

ACCESSION: LQB00406
RECORD_TITLE: Cer[NP] 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=39; MgfFile=160907_Small_Intestine_normal_Neg_01_2; MgfId=2092

CH$NAME: Cer[NP] t42:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C42H85NO4 CH$EXACT_MASS: 668.145 CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46) CH$LINK: INCHIKEY ZESJDNWGTANZCC-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.17503 AC$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$FOCUSED_ION: PRECURSOR_M/Z 726.659
PK$SPLASH: splash10-014i-0023609000-3cd220295d187cc43809 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 223.207 131 1 225.22 1000 15 237.221 204 3 239.236 141 2 241.22 111 1 248.238 70 1 250.253 165 2 251.238 55 0 253.216 358 5 255.231 3018 45 263.238 132 2 266.393 116 1 267.092 44 0 267.232 15372 233 268.275 45 0 278.248 111 1 279.232 694 10 280.262 1265 19 283.263 112 1 284.26 612 9 295.261 173 2 297.242 297 4 316.285 490 7 339.327 184 2 349.347 1511 22 351.359 531 8 362.372 103 1 365.375 185 2 366.373 7033 106 367.357 13116 199 378.373 120 1 379.355 101 1 380.389 1061 16 381.371 956 14 390.378 163 2 392.353 73 1 392.388 5134 77 394.364 195 2 396.389 70 1 404.388 745 11 406.364 80 1 407.382 256 3 408.348 76 1 408.383 8145 123 409.104 85 1 410.398 23687 359 422.398 21169 321 505.509 72 1 531.496 80 1 588.614 90 1 600.607 1082 16 602.617 132 2 612.603 193 2 616.58 60 0 616.607 192 2 618.615 430 6 630.618 6671 101 634.585 211 3 634.614 1841 27 636.591 60 0 636.617 286 4 636.646 122 1 646.61 83 1 648.589 226 3 648.626 2540 38 664.503 111 1 664.541 326 4 664.591 90 1 666.315 131 1 666.638 65904 999 667.046 61 0 667.306 27 0 667.635 148 2 674.868 23 0 676.727 20 0 693.894 20 0 726.592 20 0 726.666 110 1 //