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MassBank Record: MSBNK-RIKEN_IMS-LQB00005

Cer[AP] t41:0; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_IMS-LQB00005
RECORD_TITLE: Cer[AP] t41:0; 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 small intestine; TwoDicalId=318; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=2070

CH$NAME: Cer[AP] t41:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C41H83NO5
CH$EXACT_MASS: 670.117
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47)
CH$LINK: INCHIKEY LXCDJSOYWPJYDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25200791

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 12.93959
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 728.6371

PK$SPLASH: splash10-014i-0002109000-624e4281ac53aefa6b81
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  88.042 10 2
  100.041 6 1
  141.011 9 2
  225.222 18 4
  241.216 6 1
  253.211 20 4
  253.228 14 3
  255.231 110 25
  266.249 8 1
  267.23 128 29
  268.258 6 1
  279.228 22 5
  280.263 28 6
  281.247 29 6
  284.258 38 8
  308.257 18 4
  309.31 12 2
  316.28 22 5
  321.312 12 2
  323.33 347 80
  337.346 38 8
  351.32 40 9
  351.337 24 5
  355.308 13 3
  364.355 32 7
  368.339 26 6
  368.354 92 21
  369.332 506 117
  376.354 28 6
  382.36 11 2
  383.353 26 6
  394.363 68 15
  410.359 40 9
  412.377 285 66
  424.377 236 54
  426.394 12 2
  438.387 18 4
  578.348 10 2
  602.584 16 3
  620.605 14 3
  632.593 26 6
  636.568 12 2
  636.606 16 3
  639.596 9 2
  640.617 12 2
  650.591 26 6
  650.614 46 10
  666.5 10 2
  666.582 14 3
  668.397 8 1
  668.615 4315 999
  668.706 8 1
  682.632 52 12
  728.521 4 0
  728.57 5 1
//

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