ACCESSION: MSBNK-RIKEN_IMS-LQB00050
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 spleen; TwoDicalId=217; MgfFile=160729_spleen_EPA_07_Neg; MgfId=1681

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 12.64276
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 704.6184

PK$SPLASH: splash10-0006-0015009000-7362e39a35398e211ae2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  235.203 297 16
  237.222 1388 78
  237.243 71 4
  239.234 70 3
  250.248 60 3
  255.237 50 2
  261.218 160 9
  263.227 338 19
  263.239 847 48
  263.262 60 3
  266.25 222 12
  268.264 192 10
  298.254 45 2
  298.28 60 3
  345.315 1019 57
  347.329 215 12
  361.354 70 3
  362.338 1143 65
  363.323 960 54
  363.361 80 4
  364.356 192 10
  365.327 71 4
  365.35 101 5
  387.149 82 4
  388.313 62 3
  388.356 7655 435
  390.346 123 6
  390.372 746 42
  402.336 43 2
  404.349 857 48
  404.367 224 12
  406.369 172 9
  569.567 40 2
  596.565 847 48
  596.584 613 34
  612.554 286 16
  612.576 947 53
  612.636 30 1
  614.543 143 8
  614.563 398 22
  614.586 1751 99
  614.618 338 19
  626.58 80 4
  642.52 30 1
  642.583 101 5
  644.491 49 2
  644.596 17580 999
  644.667 95 5
  645.596 70 3
  704.602 20 1
//