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MassBank Record: MSBNK-RIKEN_IMS-LQB00386

SM d38:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00386
RECORD_TITLE: SM d38:1; 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 brain; TwoDicalId=435; MgfFile=160720_brain_DHA_11_Neg; MgfId=1370

CH$NAME: SM d38:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C43H87N2O6P
CH$EXACT_MASS: 759.153
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-45(3,4)5)44-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+
CH$LINK: INCHIKEY RKSINWLCEVSJKG-JMUUFCRMSA-N
CH$LINK: PUBCHEM CID:138253245

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 10.75175
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 817.6396

PK$SPLASH: splash10-0006-0000000900-c645773d1012a1e42b00
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.958 222 15
  89.023 121 8
  101.02 45 3
  113.022 20 1
  119.031 92 6
  122.98 70 4
  143.032 20 1
  149.043 30 2
  161.042 20 1
  168.043 724 50
  179.054 40 2
  180.053 20 1
  239.224 20 1
  280.267 40 2
  281.262 50 3
  282.269 30 2
  283.267 101 7
  309.285 40 2
  327.294 20 1
  328.298 20 1
  352.321 50 3
  353.321 30 2
  402.855 20 1
  419.447 20 1
  436.259 20 1
  448.291 30 2
  477.347 33 2
  590.523 80 5
  590.559 141 9
  591.5 33 2
  591.548 225 15
  591.574 172 12
  609.572 83 5
  672.526 60 4
  730.539 60 4
  743.61 14247 999
  743.653 630 44
  743.703 42 2
  744.612 52 3
  758.557 100 7
  770.597 232 16
  770.638 101 7
  771.586 472 33
  771.62 1505 105
  771.683 71 4
  817.567 60 4
  817.605 102 7
  817.632 235 16
  817.659 195 13
  817.691 80 5
//

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