ACCESSION: MSBNK-RIKEN_IMS-LQB00446
RECORD_TITLE: Cer[NS] d42:3; 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=109; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=1934

CH$NAME: Cer[NS] d42:3
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₇₉NO₃
CH$EXACT_MASS: 646.098
CH$SMILES: CCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C42H79NO3/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/h21-22,27,29,35,37,40-41,44-45H,3-20,23-26,28,30-34,36,38-39H2,1-2H3,(H,43,46)/b22-21-,29-27+,37-35+
CH$LINK: INCHIKEY KADBCXSPXAVXJL-QWGNBJIWSA-N
CH$LINK: PUBCHEM CID:138191316

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 12.5883
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 704.6157

PK$SPLASH: splash10-0006-0016009000-876202958ea2d8cdf989
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  233.2 43 1
  234.475 42 1
  235.206 3410 96
  237.212 134 3
  237.227 256 7
  248.241 91 2
  261.219 2637 74
  263.227 123 3
  263.239 71 2
  264.229 429 12
  266.247 541 15
  268.258 40 1
  279.23 111 3
  296.25 151 4
  296.267 60 1
  345.305 91 2
  345.318 193 5
  347.329 3760 106
  362.338 173 4
  362.362 50 1
  363.314 132 3
  363.333 112 3
  363.355 92 2
  363.373 163 4
  364.355 3559 100
  365.338 2745 77
  378.364 74 2
  388.335 622 17
  388.357 1462 41
  389.144 63 1
  390.323 90 2
  390.371 16729 472
  404.323 50 1
  404.351 429 12
  406.366 2637 74
  408.389 65 1
  420.38 60 1
  585.552 91 2
  594.556 64 1
  596.519 66 1
  596.552 497 14
  596.578 2316 65
  612.54 658 18
  612.562 1542 43
  612.586 1132 31
  614.563 805 22
  614.581 4057 114
  614.61 664 18
  614.648 94 2
  619.572 40 1
  626.586 155 4
  642.557 90 2
  642.587 90 2
  644.596 35433 999
  645.601 95 2
  686.53 20 0
  704.593 30 0
//