ACCESSION: MSBNK-RIKEN_IMS-LQB00426
RECORD_TITLE: Cer[NS] d39:1; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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=1123; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=2047

CH$NAME: Cer[NS] d39:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₉H₇₇NO₃
CH$EXACT_MASS: 607.590340
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+
CH$LINK: INCHIKEY FWXJRGLCUAXNLA-NWBJSICCSA-N
CH$LINK: PUBCHEM CID:57713716

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 12.90969
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 666.6004

PK$SPLASH: splash10-0a4i-0016019000-c00cfbe53360b5497165
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  235.211 30 54
  237.226 50 90
  263.242 30 54
  307.3 80 144
  324.326 40 72
  338.342 30 54
  350.343 214 387
  364.355 132 239
  366.342 63 114
  378.371 61 110
  380.346 20 36
  422.388 20 36
  558.55 41 74
  558.573 20 36
  576.572 123 222
  606.577 552 999
  606.59 122 221
  606.597 81 146
  606.604 51 92
  606.615 51 92
  620.597 20 36
//