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MassBank Record: MSBNK-RIKEN_IMS-LQB00746

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-LQB00746
RECORD_TITLE: SM d38:1; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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 kidney; TwoDicalId=406; MgfFile=160827_Kidney_AA_Neg_18; MgfId=1706

CH$NAME: SM d38:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C43H87N2O6P
CH$EXACT_MASS: 758.630167
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+
CH$LINK: INCHIKEY AADLTHQNYQJHQV-JMUUFCRMSA-N
CH$LINK: PUBCHEM CID:13832227

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 10.80772
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 817.6398

PK$SPLASH: splash10-0006-0000000900-5446452e759c934070b4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  78.959 520 18
  83.379 21 0
  122.983 51 1
  168.043 1370 48
  255.224 33 1
  281.261 20 0
  305.253 35 1
  407.994 30 1
  412.529 20 0
  413.781 20 0
  424.787 20 0
  435.64 23 0
  449.301 94 3
  609.57 20 0
  654.511 20 0
  672.531 121 4
  698.52 43 1
  741.195 30 1
  741.286 65 2
  743.599 28509 999
  743.706 33 1
  744.587 63 2
  758.543 102 3
  758.563 71 2
  770.611 30 1
  771.581 40 1
  771.61 100 3
  771.643 70 2
  799.632 30 1
  817.574 61 2
  817.594 71 2
  817.611 103 3
  817.639 448 15
  817.672 316 11
//

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