ACCESSION: MSBNK-RIKEN_IMS-LQB00044
RECORD_TITLE: Cer[NS] d40:2; 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 spleen; TwoDicalId=884; MgfFile=160729_spleen_normal_02_Neg; MgfId=1460

CH$NAME: Cer[NS] d40:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₀H₇₇NO₃
CH$EXACT_MASS: 619.590340
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCC
CH$IUPAC: InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h19-20,33,35,38-39,42-43H,3-18,21-32,34,36-37H2,1-2H3,(H,41,44)/b20-19-,35-33+
CH$LINK: INCHIKEY OINPSEGEBLVAKZ-MBXZFYGDSA-N
CH$LINK: PUBCHEM CID:138227375

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 12.25477
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 678.6033

PK$SPLASH: splash10-014i-0015019000-1c38c091fdf5e30f437c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  237.211 50 33
  237.223 202 133
  263.236 182 120
  319.282 80 52
  319.302 101 66
  319.319 20 13
  329.016 20 13
  336.322 194 128
  336.336 92 60
  337.311 152 100
  362.325 123 81
  362.343 826 545
  376.343 20 13
  378.328 134 88
  390.371 50 33
  570.552 131 86
  586.536 50 33
  586.564 111 73
  588.538 31 20
  588.56 62 40
  588.571 92 60
  588.581 50 33
  588.607 40 26
  600.563 53 34
  602.577 21 13
  618.548 299 197
  618.559 477 314
  618.569 606 399
  618.586 1515 999
//