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MassBank Record: MSBNK-RIKEN_IMS-LQB00354

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-LQB00354
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 brain; TwoDicalId=391; MgfFile=160720_brain_AA_18_Neg; MgfId=519

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 7.999218
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 705.5175

PK$SPLASH: splash10-001i-0100009000-d615cdaef5e2cedf2c71
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  78.958 580 39
  96.966 20 1
  122.987 40 2
  133.066 21 1
  152.995 21 1
  167.532 31 2
  168.042 2234 153
  225.182 30 2
  255.23 111 7
  295.213 20 1
  329.172 20 1
  352.651 20 1
  449.319 101 6
  542.399 40 2
  560.406 110 7
  627.509 90 6
  627.527 81 5
  629.428 21 1
  629.489 83 5
  630.554 32 2
  631.478 14517 999
  632.47 21 1
  645.521 102 7
  645.543 71 4
  645.559 40 2
  646.44 60 4
  687.493 63 4
  705.502 141 9
//

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