ACCESSION: MSBNK-RIKEN_IMS-LQB00046
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 liver; TwoDicalId=43; MgfFile=160824_Liver_DHA_Neg_15; MgfId=1310

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 13.20415
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 694.6314

PK$SPLASH: splash10-001i-0015009000-e70ad90da9d03a9c5c15
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  203.023 50 2
  217.002 162 6
  223.202 286 11
  223.214 134 5
  225.22 81 3
  235.209 81 3
  237.22 1580 64
  239.237 70 2
  249.222 172 7
  250.252 142 5
  252.234 70 2
  254.248 50 2
  263.238 1172 47
  266.248 306 12
  268.265 378 15
  281.253 48 1
  298.266 111 4
  299.001 70 2
  322.989 54 2
  335.329 2810 114
  349.339 286 11
  349.353 214 8
  351.366 244 9
  352.355 1646 67
  352.375 204 8
  353.338 1285 52
  364.356 60 2
  366.366 457 18
  366.39 203 8
  366.992 50 2
  367.353 265 10
  377.182 71 2
  378.372 8417 343
  392.34 68 2
  392.388 1755 71
  394.354 378 15
  394.37 714 29
  396.374 63 2
  406.396 73 2
  408.364 91 3
  408.387 132 5
  584.582 50 2
  586.572 592 24
  586.591 836 34
  586.61 245 10
  602.546 123 5
  602.586 1623 66
  602.643 74 3
  604.552 124 5
  604.592 2474 100
  604.626 382 15
  606.601 40 1
  616.581 53 2
  616.605 121 4
  632.594 60 2
  634.61 24499 999
  635.61 63 2
  694.447 20 0
  694.635 74 3
//