ACCESSION: MSBNK-RIKEN_IMS-LQB00058
RECORD_TITLE: Cer[NS] d41:2; 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 kidney; TwoDicalId=99; MgfFile=160827_Kidney_normal_Neg_05; MgfId=2101

CH$NAME: Cer[NS] d41:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₁H₇₉NO₃
CH$EXACT_MASS: 634.0869999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,39-40,43-44H,3-25,27,29-33,35,37-38H2,1-2H3,(H,42,45)/b28-26+,36-34+
CH$LINK: INCHIKEY YVMFSKMDQVDKIS-QCVIXQMPSA-N
CH$LINK: PUBCHEM CID:138309111

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 12.98283
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 692.6162

PK$SPLASH: splash10-001i-0014009000-c79f7581c1e292fc170f
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  141.014 50 2
  201.025 94 4
  235.175 70 3
  235.206 1743 76
  237.224 60 2
  248.243 83 3
  261.221 1520 66
  264.228 253 11
  266.239 142 6
  266.253 193 8
  279.232 70 3
  283.022 80 3
  296.256 130 5
  333.316 91 3
  334.272 57 2
  335.308 415 18
  335.33 1772 77
  351.349 112 4
  351.366 121 5
  352.354 2296 100
  353.338 1061 46
  366.369 100 4
  376.364 93 4
  378.371 7921 345
  392.345 77 3
  392.384 100 4
  393.359 45 1
  394.363 1173 51
  394.388 91 3
  396.378 70 3
  447.034 43 1
  584.563 990 43
  584.59 235 10
  584.604 152 6
  596.565 33 1
  600.556 764 33
  600.577 856 37
  600.602 114 4
  602.544 280 12
  602.578 2233 97
  602.613 283 12
  614.586 121 5
  628.52 30 1
  630.58 104 4
  630.632 73 3
  632.524 105 4
  632.591 22897 999
  632.655 103 4
  633.599 60 2
  692.432 20 0
  692.625 60 2
//