ACCESSION: MSBNK-RIKEN_IMS-LQB00449
RECORD_TITLE: Cer[NS] d43:3; 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=1031; MgfFile=160827_Kidney_normal_Neg_01_sute; MgfId=2094

CH$NAME: Cer[NS] d43:3
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₃H₈₁NO₃
CH$EXACT_MASS: 660.1249999999999
CH$SMILES: CCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C43H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h22-23,28,30,36,38,41-42,45-46H,3-21,24-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b23-22-,30-28+,38-36+
CH$LINK: INCHIKEY TUYKPRFCRLPEFF-QOESPIHISA-N
CH$LINK: PUBCHEM CID:138267143

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 12.98212
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 718.6296

PK$SPLASH: splash10-0a4i-0012309000-29d3eeea6dd71545a72e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  223.086 36 46
  235.208 121 156
  237.229 23 29
  240.956 20 25
  246.977 40 51
  261.22 40 51
  266.24 20 25
  278.235 23 29
  308.962 53 68
  314.957 30 38
  322.96 60 77
  328.987 30 38
  346.999 30 38
  361.343 122 157
  378.368 132 170
  379.362 83 107
  390.372 30 38
  390.947 40 51
  402.378 55 70
  404.386 561 723
  404.966 40 51
  410.996 43 55
  420.382 80 103
  472.963 30 38
  518.959 20 25
  610.559 30 38
  610.585 100 129
  626.573 70 90
  627.513 20 25
  628.522 40 51
  628.59 55 70
  628.627 81 104
  633.582 20 25
  658.548 70 90
  658.589 642 828
  658.614 775 999
  658.639 123 158
  718.542 30 38
  718.616 30 38
//