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MassBank Record: MSBNK-RIKEN_IMS-LQB00403

Cer[NP] t38:0; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00403
RECORD_TITLE: Cer[NP] t38:0; 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=1242; MgfFile=160907_Small_Intestine_DHA_Neg_14; MgfId=1708

CH$NAME: Cer[NP] t38:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C38H77NO4
CH$EXACT_MASS: 612.0369999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)
CH$LINK: INCHIKEY HFJJUTILDZFUOE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14757377

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 11.36355
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 670.5963

PK$SPLASH: splash10-03di-0028019000-0ab8dfb1d0900b92def3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  225.225 15 7
  237.221 20 10
  255.231 76 38
  267.23 254 129
  279.233 15 7
  280.261 20 10
  284.255 15 7
  293.283 25 12
  295.298 25 12
  306.315 18 9
  310.311 147 75
  311.293 300 153
  325.306 11 5
  326.306 10 5
  328.297 10 5
  334.314 10 5
  336.314 25 12
  336.324 80 40
  341.052 10 5
  348.319 15 7
  351.317 15 7
  352.318 240 122
  354.335 545 278
  366.335 407 207
  389.079 15 7
  544.538 38 19
  562.547 15 7
  566.544 15 7
  574.55 105 53
  578.544 50 25
  592.571 60 30
  608.643 20 10
  610.572 1958 999
  610.766 11 5
  647.644 30 15
//

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