ACCESSION: MSBNK-RIKEN_IMS-LQB00031
RECORD_TITLE: Cer[NS] d35:1; 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 brain; TwoDicalId=758; MgfFile=160720_brain_DHA_13_Neg; MgfId=1198

CH$NAME: Cer[NS] d35:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₅H₆₉NO₃
CH$EXACT_MASS: 551.941
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+
CH$LINK: INCHIKEY ICWGMOFDULMCFL-SJCQXOIGSA-N
CH$LINK: PUBCHEM CID:11664003

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 10.21148
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 610.5379

PK$SPLASH: splash10-0udi-0052090000-12eaae44b80bc5b4cf75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  223.207 32 94
  237.22 28 83
  249.218 16 47
  251.237 30 89
  263.232 22 65
  265.249 20 59
  265.26 8 23
  268.263 30 89
  269.248 16 47
  282.28 36 106
  283.26 19 56
  294.274 84 249
  294.286 30 89
  294.294 10 29
  308.275 14 41
  308.291 90 267
  308.322 6 17
  310.268 16 47
  324.291 20 59
  502.507 28 83
  518.47 10 29
  518.495 42 124
  520.491 12 35
  520.514 54 160
  550.495 47 139
  550.515 337 999
  550.538 52 154
//