MassBank Record: LQB00403



 Cer[NP] t38:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00403
RECORD_TITLE: Cer[NP] t38:0; 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=1242; MgfFile=160907_Small_Intestine_DHA_Neg_14; MgfId=1708

CH$NAME: Cer[NP] t38:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C38H77NO4 CH$EXACT_MASS: 612.0369999999999 CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42) CH$LINK: INCHIKEY HFJJUTILDZFUOE-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.36355 AC$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$FOCUSED_ION: PRECURSOR_M/Z 670.5963
PK$SPLASH: splash10-03di-0028019000-0ab8dfb1d0900b92def3 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 225.225 15 7 237.221 20 10 255.231 76 38 267.23 254 129 279.233 15 7 280.261 20 10 284.255 15 7 293.283 25 12 295.298 25 12 306.315 18 9 310.311 147 75 311.293 300 153 325.306 11 5 326.306 10 5 328.297 10 5 334.314 10 5 336.314 25 12 336.324 80 40 341.052 10 5 348.319 15 7 351.317 15 7 352.318 240 122 354.335 545 278 366.335 407 207 389.079 15 7 544.538 38 19 562.547 15 7 566.544 15 7 574.55 105 53 578.544 50 25 592.571 60 30 608.643 20 10 610.572 1958 999 610.766 11 5 647.644 30 15 //