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MassBank Record: MSBNK-RIKEN_IMS-LQB00013

Cer[AS] d42:2; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00013
RECORD_TITLE: Cer[AS] d42:2; 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=308; MgfFile=160720_brain_DHA_11_Neg__never; MgfId=1922

CH$NAME: Cer[AS] d42:2
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C42H81NO4
CH$EXACT_MASS: 664.1129999999999
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h21-22,34,36,39-41,44-46H,3-20,23-33,35,37-38H2,1-2H3,(H,43,47)/b22-21-,36-34+
CH$LINK: INCHIKEY PYGVPCBXCGQXNA-SZHIUZGGSA-N
CH$LINK: PUBCHEM CID:138240952

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 12.9035
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 722.6282

PK$SPLASH: splash10-03di-0011009000-c2e8041aec73b35726c4
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  237.222 337 17
  239.229 90 4
  239.243 143 7
  250.255 182 9
  255.233 40 2
  262.256 40 2
  263.235 202 10
  266.251 264 13
  268.25 185 9
  268.271 417 21
  271.216 70 3
  278.249 50 2
  280.262 120 6
  290.246 60 3
  298.274 193 10
  298.286 71 3
  308.257 50 2
  335.332 1183 61
  363.32 408 21
  363.339 184 9
  365.336 70 3
  376.355 45 2
  380.335 71 3
  380.353 296 15
  381.335 816 42
  388.354 184 9
  392.353 43 2
  406.364 1122 58
  422.352 112 5
  422.363 407 21
  424.368 143 7
  424.39 90 4
  596.585 80 4
  614.54 101 5
  614.585 775 40
  626.598 80 4
  630.555 112 5
  630.592 183 9
  632.595 121 6
  637.589 100 5
  644.556 70 3
  644.596 490 25
  644.643 40 2
  662.098 30 1
  662.527 50 2
  662.606 19282 999
  662.68 55 2
  663.637 40 2
  722.57 30 1
//

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