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MassBank Record: MSBNK-RIKEN_IMS-LQB00402

Cer[NP] t36:0; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00402
RECORD_TITLE: Cer[NP] t36:0; 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 muscle; TwoDicalId=601; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=1128

CH$NAME: Cer[NP] t36:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C36H73NO4
CH$EXACT_MASS: 583.983
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)
CH$LINK: INCHIKEY IEZRNEGTKRQRFV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10303767

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 10.25346
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 642.5667

PK$SPLASH: splash10-001i-0055090000-d503d398a7af0447d87c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  225.225 33 34
  255.233 63 65
  265.255 53 55
  267.233 70 72
  279.223 20 20
  282.276 84 87
  283.263 469 488
  296.301 30 31
  308.295 161 167
  316.273 100 104
  324.29 204 212
  326.292 122 126
  326.312 255 265
  338.308 101 105
  516.504 30 31
  546.528 50 52
  564.531 61 63
  582.51 112 116
  582.539 961 999
  582.572 224 233
//

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