ACCESSION: MSBNK-RIKEN_IMS-LQB00434
RECORD_TITLE: Cer[NS] d42:2; 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=117; MgfFile=160720_brain_normal_01_Neg__never; MgfId=2008

CH$NAME: Cer[NS] d42:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₈₁NO₃
CH$EXACT_MASS: 648.1139999999999
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h21-22,35,37,40-41,44-45H,3-20,23-34,36,38-39H2,1-2H3,(H,43,46)/b22-21-,37-35+
CH$LINK: INCHIKEY FUWLDBVRSLAFFJ-DBOQMASJSA-N
CH$LINK: PUBCHEM CID:138156076

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 13.07228
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 706.6343

PK$SPLASH: splash10-0002-0014009000-f14b63574ea9d9110421
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  235.202 50 2
  237.221 1946 84
  239.24 60 2
  250.252 70 3
  255.233 60 2
  263.234 1499 64
  266.249 417 18
  268.263 316 13
  281.255 51 2
  298.273 182 7
  336.319 41 1
  344.05 42 1
  347.329 2473 106
  347.366 40 1
  363.364 122 5
  364.356 1897 81
  365.341 1347 58
  366.371 40 1
  367.362 40 1
  378.374 50 2
  388.363 50 2
  389.15 125 5
  390.374 8669 374
  392.39 174 7
  404.353 80 3
  405.359 43 1
  406.367 1174 50
  408.379 79 3
  408.405 40 1
  571.584 40 1
  598.545 92 3
  598.586 1224 52
  614.552 285 12
  614.588 1031 44
  616.576 711 30
  616.606 1793 77
  616.649 81 3
  628.51 244 10
  628.553 92 3
  628.595 100 4
  644.589 90 3
  646.521 346 14
  646.542 112 4
  646.612 23148 999
  647.601 66 2
  706.635 120 5
//