MassBank Record: LQB00001



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

ACCESSION: LQB00001
RECORD_TITLE: Cer[AP] 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=238; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1081

CH$NAME: Cer[AP] t34:0 CH$COMPOUND_CLASS: Cer_AP CH$FORMULA: C34H69NO5 CH$EXACT_MASS: 571.928 CH$SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H,35,40) CH$LINK: INCHIKEY RHIXBFQKTNYVCX-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.062286 AC$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$FOCUSED_ION: PRECURSOR_M/Z 630.5299
PK$SPLASH: splash10-00di-0062090000-d67bd85ad89acdf55035 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 223.206 51 6 225.221 1428 172 225.243 51 6 239.241 53 6 250.256 43 5 253.218 244 29 255.231 623 75 266.248 153 18 267.231 491 59 270.242 377 45 271.227 1856 224 278.252 90 10 279.235 91 10 280.268 142 17 281.244 33 3 282.244 23 2 284.26 164 19 296.257 256 30 308.256 90 10 310.273 20 2 312.249 153 18 313.28 30 3 314.268 981 118 316.287 50 6 326.268 807 97 504.472 81 9 522.495 30 3 534.477 90 10 534.496 40 4 538.48 151 18 540.504 73 8 552.494 280 33 570.506 8281 999 570.687 24 2 571.521 22 2 //