ACCESSION: MSBNK-RIKEN_IMS-LQB00761
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 muscle; TwoDicalId=2552; MgfFile=160824_Muscle_AA_Neg_17_never; MgfId=1386

CH$NAME: SM d42:3
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₁N₂O₆P
CH$EXACT_MASS: 810.661467
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CC
CH$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/h8,10,14,16,38,40,45-46,50H,6-7,9,11-13,15,17-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b10-8-,16-14-,40-38+
CH$LINK: INCHIKEY SAFPQDBNJOKZOV-CBMSYKLZSA-N
CH$LINK: PUBCHEM CID:138258344

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 11.11784
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 869.6735

PK$SPLASH: splash10-0002-0000000900-8e6d9f28f566703d8f5a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.958 123 20
  122.986 20 3
  141.019 15 2
  168.043 301 50
  179.047 11 1
  255.23 10 1
  277.179 10 1
  303.219 15 2
  585.929 10 1
  642.578 20 3
  643.589 20 3
  793.08 20 3
  793.187 21 3
  795.567 225 37
  795.607 842 140
  795.615 1099 183
  795.64 5995 999
  795.692 182 30
  796.627 32 5
  810.579 40 6
  810.62 30 5
  822.612 20 3
  823.597 25 4
  823.638 81 13
  823.678 45 7
  869.603 30 5
  869.64 90 15
  869.662 168 28
  869.689 163 27
//