ACCESSION: MSBNK-RIKEN_IMS-LQB00037
RECORD_TITLE: Cer[NS] d38:1; 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 spleen; TwoDicalId=330; MgfFile=160729_spleen_EPA_07_Neg; MgfId=1610

CH$NAME: Cer[NS] d38:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₈H₇₅NO₃
CH$EXACT_MASS: 593.574690
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+
CH$LINK: INCHIKEY XWBWIAOWSABHFI-QOSDPKFLSA-N
CH$LINK: PUBCHEM CID:6064609

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 12.21341
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 652.59

PK$SPLASH: splash10-0006-0024090000-c1aac22ef9b82f59d45a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  209.194 16 1
  225.222 15 1
  235.206 20 2
  237.222 861 97
  239.242 26 2
  250.246 40 4
  263.236 484 55
  266.246 136 15
  268.265 130 14
  281.241 25 2
  293.283 974 110
  298.279 45 5
  309.317 90 10
  310.284 30 3
  310.306 556 63
  310.32 249 28
  311.293 500 56
  334.31 25 2
  335.277 20 2
  336.327 3534 401
  350.318 66 7
  352.321 488 55
  352.354 25 2
  354.336 40 4
  364.348 40 4
  366.335 21 2
  544.497 30 3
  544.541 448 50
  544.571 80 9
  560.501 46 5
  560.536 434 49
  560.567 85 9
  562.554 989 112
  562.597 50 5
  574.55 86 9
  590.681 21 2
  590.727 45 5
  592.5 36 4
  592.565 8793 999
  592.636 28 3
  593.576 30 3
//