ACCESSION: MSBNK-RIKEN_IMS-LQB00384
RECORD_TITLE: SM d42:3; 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 plasma; TwoDicalId=1524; MgfFile=160819_Plasma_Normal_Neg_05; MgfId=1001

CH$NAME: SM d42:3
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₁N₂O₆P
CH$EXACT_MASS: 810.661467
CH$SMILES: CCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C47H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h24-25,30,32,38,40,45-46,50H,6-23,26-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b25-24-,32-30+,40-38+
CH$LINK: INCHIKEY BLBKGYQIQUVNRP-CLQBYUGCSA-N
CH$LINK: PUBCHEM CID:138127665

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 11.08174
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 869.6705

PK$SPLASH: splash10-0002-0000000900-2f22de1312e487b437ba
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.958 72 10
  122.982 13 1
  141.011 6 0
  168.041 188 27
  221.015 6 0
  430.217 8 1
  447.284 16 2
  447.321 10 1
  449.306 10 1
  453.749 6 0
  480.563 9 1
  496.802 6 0
  724.54 19 2
  724.57 17 2
  750.586 14 2
  793.116 12 1
  795.635 6834 999
  795.9 14 2
  796.152 9 1
  796.642 39 5
  810.567 17 2
  810.606 49 7
  869.616 26 3
  869.668 159 23
  869.705 58 8
  869.757 11 1
//