ACCESSION: MSBNK-RIKEN_IMS-LQB00062
RECORD_TITLE: Cer[NS] d43:2; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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=269; MgfFile=160827_Kidney_DHA_Neg_11; MgfId=2091

CH$NAME: Cer[NS] d43:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₃H₈₃NO₃
CH$EXACT_MASS: 661.637290
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C43H83NO3/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/h28,30,36,38,41-42,45-46H,3-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b30-28+,38-36+
CH$LINK: INCHIKEY SHGDZPJYRJJAQG-INARCNGISA-N
CH$LINK: PUBCHEM CID:138260618

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 13.23607
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 720.6467

PK$SPLASH: splash10-03di-0013209000-b27a75c9c982688093be
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  141.017 40 24
  158.983 20 12
  174.068 30 18
  217.189 20 12
  223.054 30 18
  235.201 153 94
  237.221 73 45
  238.224 40 24
  261.219 132 81
  263.237 30 18
  264.239 40 24
  266.244 30 18
  267.249 20 12
  281.244 23 14
  349.345 50 31
  350.35 131 81
  363.361 121 75
  366.369 43 26
  367.377 82 50
  380.38 142 88
  380.402 60 37
  381.368 90 55
  392.379 111 68
  392.395 254 157
  393.37 70 43
  393.384 80 49
  393.402 47 29
  406.4 633 392
  406.419 91 56
  408.383 33 20
  409.387 43 26
  422.4 90 55
  601.595 60 37
  601.635 41 25
  612.593 100 62
  619.614 60 37
  628.495 91 56
  628.524 101 62
  628.598 82 50
  630.608 223 138
  630.657 40 24
  642.529 100 62
  649.632 50 31
  660.523 81 50
  660.553 163 101
  660.589 255 158
  660.629 1612 999
  674.633 40 24
  720.523 30 18
  720.582 100 62
  720.656 33 20
//