MassBank Record: LQB00413



 Cer[NS] d30:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00413
RECORD_TITLE: Cer[NS] d30:1; 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=16; MgfFile=160907_Small_Intestine_EPA_Neg_10; MgfId=810

CH$NAME: Cer[NS] d30:1 CH$COMPOUND_CLASS: Cer_NS CH$FORMULA: C30H59NO3 CH$EXACT_MASS: 481.806 CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+ CH$LINK: INCHIKEY HXFPPRPLRSPNIB-WJTDDFOZSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.445436 AC$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$FOCUSED_ION: PRECURSOR_M/Z 540.4617
PK$SPLASH: splash10-0089-0390700000-1aec7a1bedb829f9c1c6 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 179.144 162 7 180.176 115 5 181.158 5344 243 183.175 115 5 197.19 1224 55 197.205 125 5 198.185 4179 190 199.169 2256 102 212.201 111 5 222.184 184 8 223.507 107 4 224.201 21916 999 225.223 111 5 235.206 287 13 237.221 6224 283 238.184 144 6 239.191 80 3 239.236 245 11 240.196 3115 142 242.211 72 3 250.252 396 18 251.243 42 1 254.212 71 3 255.23 121 5 263.237 3611 164 266.247 1071 48 268.263 959 43 281.25 122 5 294.244 33 1 298.274 305 13 405.411 141 6 421.404 80 3 422.435 40 1 430.405 103 4 431.083 33 1 432.42 3836 175 444.418 112 5 447.008 87 3 447.333 88 4 448.384 124 5 448.414 3154 143 449.008 42 1 450.428 4380 199 452.445 53 2 462.431 162 7 478.887 20 0 478.928 135 6 480.018 23 1 480.185 23 1 480.44 21106 963 481.438 65 2 //