ACCESSION: MSBNK-RIKEN_IMS-LQB00439
RECORD_TITLE: Cer[NS] d43:2; 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=696; MgfFile=160720_brain_AA_18_Neg; MgfId=2330

CH$NAME: Cer[NS] d43:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₃H₈₃NO₃
CH$EXACT_MASS: 662.1409999999998
CH$SMILES: CCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h22-23,36,38,41-42,45-46H,3-21,24-35,37,39-40H2,1-2H3,(H,44,47)/b23-22-,38-36+
CH$LINK: INCHIKEY YWTUDCXNLITZPX-HVZKQDKLSA-N
CH$LINK: PUBCHEM CID:138309507

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 13.18672
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 720.6503

PK$SPLASH: splash10-03di-0001209000-7dc6c1734abee45eedca
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  158.969 20 12
  235.206 20 12
  237.222 143 89
  263.228 70 43
  263.243 70 43
  268.263 30 18
  291.264 20 12
  305.086 50 31
  335.344 33 20
  353.346 40 24
  361.35 152 94
  376.37 60 37
  378.368 213 133
  379.358 110 68
  390.38 40 24
  392.359 30 18
  404.371 193 120
  404.387 327 204
  404.405 204 127
  406.386 58 36
  420.382 110 68
  612.582 60 37
  612.617 60 37
  614.597 30 18
  627.531 30 18
  628.517 101 63
  628.544 101 63
  628.608 101 63
  630.595 101 63
  630.622 143 89
  642.545 70 43
  642.634 23 14
  660.516 40 24
  660.539 121 75
  660.567 143 89
  660.621 1600 999
  660.647 695 434
  720.558 20 12
//