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MassBank Record: MSBNK-RIKEN_IMS-LQB00011

Cer[AS] d41:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00011
RECORD_TITLE: Cer[AS] d41:1; 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 brain; TwoDicalId=174; MgfFile=160720_brain_EPA_10_Neg; MgfId=2051

CH$NAME: Cer[AS] d41:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C41H81NO4
CH$EXACT_MASS: 652.1019999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(45)41(46)42-38(37-43)39(44)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33+
CH$LINK: INCHIKEY SDFGVADIYWFGIV-LAPDZXRHSA-N
CH$LINK: PUBCHEM CID:58177461

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 13.08026
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 710.6307

PK$SPLASH: splash10-0udi-0002009000-80f2988fa01a5701c84b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  89.023 40 2
  235.205 30 1
  237.22 276 17
  239.239 131 8
  250.251 165 10
  263.232 111 6
  263.247 80 4
  266.231 61 3
  266.251 156 9
  268.265 355 22
  280.261 212 13
  298.273 173 10
  323.322 490 30
  323.337 888 55
  337.356 60 3
  351.311 163 10
  351.325 388 24
  364.358 141 8
  368.352 265 16
  369.314 133 8
  369.333 489 30
  376.353 265 16
  380.348 83 5
  392.351 53 3
  394.368 1031 64
  408.368 43 2
  409.368 53 3
  410.335 51 3
  410.364 480 29
  412.368 112 6
  412.397 60 3
  574.594 53 3
  584.573 40 2
  590.566 50 3
  602.549 81 5
  602.59 786 49
  614.591 82 5
  618.566 143 8
  618.588 133 8
  620.593 173 10
  622.617 244 15
  632.571 51 3
  632.598 265 16
  632.623 71 4
  648.566 71 4
  649.625 50 3
  650.539 74 4
  650.606 16035 999
  650.671 206 12
  664.619 62 3
//

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