MassBank Record: LQB00401



 Cer[NP] t34:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00401
RECORD_TITLE: Cer[NP] t34:0; 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=198; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1150

CH$NAME: Cer[NP] t34:0 CH$COMPOUND_CLASS: Cer_NP CH$FORMULA: C34H69NO4 CH$EXACT_MASS: 555.929 CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38) CH$LINK: INCHIKEY IVBULNXGVIHEKN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.29612 AC$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$FOCUSED_ION: PRECURSOR_M/Z 614.534
PK$SPLASH: splash10-0udj-0091060000-9947d80cb03163c82559 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 225.221 234 28 237.219 244 30 239.236 153 18 250.252 50 6 253.215 120 14 253.254 53 6 254.247 857 106 254.259 132 16 255.231 2300 284 267.231 1856 229 268.262 224 27 269.246 111 13 278.252 81 10 279.231 132 16 280.265 693 85 284.257 111 13 292.263 161 19 294.282 50 6 295.247 60 7 296.259 1152 142 297.243 62 7 298.273 3337 413 308.259 31 3 310.274 2399 297 316.283 100 12 342.302 90 11 348.153 30 3 476.485 45 5 488.474 60 7 488.499 92 11 490.496 30 3 504.494 20 2 506.491 50 6 518.487 551 68 522.488 194 24 524.495 30 3 534.495 20 2 536.5 338 41 536.525 61 7 552.768 30 3 554.457 41 5 554.513 8077 999 554.588 24 2 555.532 20 2 //