ACCESSION: MSBNK-RIKEN_IMS-LQB00429
RECORD_TITLE: Cer[NS] d40:1; 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=186; MgfFile=160720_brain_EPA_08_Neg; MgfId=2172

CH$NAME: Cer[NS] d40:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₀H₇₉NO₃
CH$EXACT_MASS: 622.0759999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+
CH$LINK: INCHIKEY KEPQASGDXIEOIL-LAPDZXRHSA-N
CH$LINK: PUBCHEM CID:11399392

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 13.07334
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 680.6198

PK$SPLASH: splash10-00di-0015019000-ba8ce28f0a9d7b3f5cd4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  97.932 20 2
  237.218 520 55
  239.235 20 2
  250.248 70 7
  263.236 489 52
  265.254 225 24
  266.247 80 8
  268.264 112 11
  281.242 20 2
  291.271 193 20
  293.283 162 17
  293.301 60 6
  296.291 50 5
  298.271 50 5
  310.295 70 7
  310.317 101 10
  311.29 122 13
  321.293 153 16
  321.319 573 61
  336.327 621 66
  338.323 81 8
  338.344 438 46
  339.326 274 29
  352.323 110 11
  363.234 41 4
  364.334 403 43
  364.356 2103 225
  380.35 346 37
  572.548 112 11
  572.572 467 49
  572.607 60 6
  584.57 33 3
  588.569 418 44
  588.607 80 8
  590.54 70 7
  590.57 378 40
  590.586 378 40
  590.605 101 10
  618.629 60 6
  618.692 30 3
  620.594 9342 999
  647.623 50 5
//