ACCESSION: MSBNK-RIKEN_IMS-LQB00382
RECORD_TITLE: SM d40:2; 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=2465; MgfFile=160819_Plasma_Normal_Neg_05; MgfId=997

CH$NAME: SM d40:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₅H₈₉N₂O₆P
CH$EXACT_MASS: 784.645817
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b30-28+,38-36+
CH$LINK: INCHIKEY UCLWWTCDZKLHGY-INARCNGISA-N
CH$LINK: PUBCHEM CID:138269524

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 11.02846
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 843.6566

PK$SPLASH: splash10-014i-0000000900-eb886ed696d8844d3e88
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  78.959 25 6
  122.984 12 3
  127.003 7 1
  158.971 6 1
  168.042 197 50
  281.255 12 3
  338.961 6 1
  431.349 7 1
  438.962 6 1
  447.296 12 3
  468.905 6 1
  680.539 13 3
  738.985 6 1
  767.161 23 5
  767.23 15 3
  769.616 3884 999
  769.89 7 1
  770.613 12 3
  770.659 13 3
  772.56 6 1
  784.589 26 6
  843.644 74 19
  843.676 65 16
//