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MassBank Record: MSBNK-RIKEN_IMS-LQB00007

Cer[AP] t42:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00007
RECORD_TITLE: Cer[AP] t42:1; 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 small intestine; TwoDicalId=392; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1931

CH$NAME: Cer[AP] t42:1
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C42H83NO5
CH$EXACT_MASS: 682.1279999999999
CH$SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h21-22,38-41,44-47H,3-20,23-37H2,1-2H3,(H,43,48)/b22-21-
CH$LINK: INCHIKEY DNHNBCDDNLBZMD-DQRAZIAOSA-N
CH$LINK: PUBCHEM CID:138145303

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 12.4224
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 740.6387

PK$SPLASH: splash10-001i-0002109000-5695578f36c8a1cf5cf2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  88.042 40 2
  169.673 20 1
  204.968 20 1
  225.226 71 4
  246.983 50 3
  250.256 20 1
  253.215 133 9
  254.432 20 1
  255.232 337 23
  267.23 448 31
  268.251 30 2
  278.242 30 2
  279.232 50 3
  284.259 213 14
  286.972 61 4
  308.262 60 4
  316.282 96 6
  328.987 50 3
  335.331 1091 75
  363.33 182 12
  365.35 60 4
  376.356 202 14
  380.352 418 28
  381.335 1662 115
  388.351 60 4
  388.369 60 4
  406.363 152 10
  406.376 122 8
  410.99 60 4
  418.373 80 5
  422.361 146 10
  424.377 1000 69
  436.377 867 60
  485.573 20 1
  516.95 30 2
  532.981 60 4
  560.997 23 1
  614.582 75 5
  626.597 23 1
  644.597 130 9
  648.591 100 6
  650.603 60 4
  655.613 20 1
  662.587 95 6
  662.613 174 12
  678.458 116 8
  680.615 14419 999
  740.542 23 1
//

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