ACCESSION: MSBNK-RIKEN_IMS-LQB00008
RECORD_TITLE: Cer[AS] d34:1; 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=573; MgfFile=160907_Small_Intestine_EPA_Neg_07; MgfId=1234

CH$NAME: Cer[AS] d34:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C₃₄H₆₇NO₄
CH$EXACT_MASS: 553.507005
CH$SMILES: CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+
CH$LINK: INCHIKEY YWZGQPJRQXHVQX-BYCLXTJYSA-N
CH$LINK: PUBCHEM CID:10209553

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 9.41669
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 612.5195

PK$SPLASH: splash10-0udi-0040090000-e1063dea596c45e16877
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  225.225 222 134
  237.223 45 27
  250.25 30 18
  253.22 112 67
  263.237 30 18
  266.251 30 18
  267.235 70 42
  268.267 30 18
  270.239 80 48
  271.227 50 30
  296.252 151 91
  296.272 30 18
  298.269 20 12
  312.255 60 36
  314.276 23 13
  504.485 112 67
  520.474 20 12
  522.5 30 18
  534.483 106 64
  552.493 1655 999
//