ACCESSION: MSBNK-RIKEN_IMS-LQB00437
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 small intestine; TwoDicalId=794; MgfFile=160907_Small_Intestine_normal_Neg_01_sute_2; MgfId=1860

CH$NAME: Cer[NS] d42:3
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₇₉NO₃
CH$EXACT_MASS: 646.098
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CC
CH$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/h5,7,11,13,35,37,40-41,44-45H,3-4,6,8-10,12,14-34,36,38-39H2,1-2H3,(H,43,46)/b7-5-,13-11-,37-35+
CH$LINK: INCHIKEY VMOXUICDIMVPPG-UZRIYOBRSA-N
CH$LINK: PUBCHEM CID:138281222

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 12.6844
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 704.6182

PK$SPLASH: splash10-0006-0014009000-f8906790dad79cfd69f9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  233.231 16 5
  235.206 22 8
  237.221 159 58
  246.986 12 4
  250.26 15 5
  261.222 44 16
  263.237 125 46
  266.25 57 20
  268.264 37 13
  281.248 13 4
  286.969 10 3
  294.969 13 4
  322.965 13 4
  345.315 187 68
  347.331 36 13
  362.34 171 62
  363.322 119 43
  364.354 37 13
  364.372 14 5
  365.338 23 8
  388.358 1023 376
  390.371 148 54
  404.349 162 59
  406.364 28 10
  458.897 10 3
  540.928 6 2
  569.591 7 2
  586.588 6 2
  596.57 90 33
  596.598 33 12
  612.567 217 79
  612.597 37 13
  614.584 272 100
  622.903 7 2
  626.58 10 3
  642.55 15 5
  644.595 2716 999
  645.616 6 2
  668.895 6 2
  704.598 13 4
//