ACCESSION: MSBNK-RIKEN_IMS-LQB00045
RECORD_TITLE: Cer[NS] d41:1; 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 kidney; TwoDicalId=50; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=2081

CH$NAME: Cer[NS] d41:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₁H₈₁NO₃
CH$EXACT_MASS: 636.1029999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H81NO3/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/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+
CH$LINK: INCHIKEY NAJHAHQNQCNWOP-JMUUFCRMSA-N
CH$LINK: PUBCHEM CID:59982723

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 13.20255
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 694.6306

PK$SPLASH: splash10-001i-0016009000-36eba465581069ecd8e9
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  141.013 70 1
  202.987 70 1
  217.002 266 7
  235.209 143 3
  236.498 89 2
  237.222 3638 95
  239.238 206 5
  249.226 172 4
  250.249 116 3
  251.235 50 1
  252.246 57 1
  255.238 77 2
  263.237 2256 59
  266.24 184 4
  266.251 317 8
  268.26 510 13
  268.272 163 4
  281.248 103 2
  285.003 58 1
  298.266 112 2
  298.281 173 4
  299.0 152 4
  335.33 4502 118
  336.337 60 1
  337.353 101 2
  349.344 313 8
  351.345 105 2
  351.366 370 9
  352.355 3826 100
  353.315 227 5
  353.343 2237 58
  364.351 143 3
  366.369 203 5
  366.383 153 4
  367.345 132 3
  367.37 34 0
  376.352 93 2
  377.191 112 2
  378.371 17713 467
  381.01 76 2
  392.349 101 2
  392.388 938 24
  393.359 114 3
  394.365 2480 65
  394.395 125 3
  396.38 70 1
  408.39 91 2
  445.381 60 1
  445.41 91 2
  487.008 40 1
  559.587 50 1
  575.579 81 2
  586.564 933 24
  586.592 2399 63
  588.602 41 1
  598.583 90 2
  600.672 47 1
  602.549 298 7
  602.584 2741 72
  604.598 4933 130
  616.564 60 1
  616.603 183 4
  632.59 79 2
  632.623 145 3
  634.608 37926 999
  634.715 44 1
  635.593 64 1
  635.633 83 2
  648.632 60 1
  694.632 90 2
//