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MassBank Record: MSBNK-RIKEN_IMS-LQB00739

SM d30:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00739
RECORD_TITLE: SM d30:1; 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 spleen; TwoDicalId=249; MgfFile=160729_spleen_DHA_12_Neg; MgfId=564

CH$NAME: SM d30:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C35H71N2O6P
CH$EXACT_MASS: 646.937
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+
CH$LINK: INCHIKEY HZCLJRFPXMKWHR-BYCLXTJYSA-N
CH$LINK: PUBCHEM CID:49839718

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 8.006198
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 705.5192

PK$SPLASH: splash10-001i-0100009000-4f299444029c7a0d0197
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.958 908 37
  96.967 18 0
  122.982 52 2
  167.524 13 0
  168.041 2742 112
  171.027 7 0
  199.165 10 0
  205.161 7 0
  255.229 8 0
  279.232 8 0
  283.267 24 0
  329.18 8 0
  348.192 8 0
  391.214 7 0
  393.252 7 0
  449.316 122 5
  539.409 11 0
  539.457 16 0
  542.374 10 0
  542.413 18 0
  557.451 10 0
  560.409 102 4
  560.441 14 0
  586.419 42 1
  613.495 10 0
  627.458 10 0
  627.502 44 1
  627.525 68 2
  627.553 14 0
  629.471 32 1
  629.492 48 1
  629.56 18 0
  631.415 76 3
  631.481 24280 999
  632.457 10 0
  632.485 32 1
  645.511 80 3
  645.53 125 5
  645.558 24 0
  645.571 16 0
  646.4 12 0
  646.445 84 3
  646.473 18 0
  687.454 15 0
  687.497 18 0
  687.562 5 0
  705.437 11 0
  705.509 251 10
  705.538 38 1
  705.624 4 0
//

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