ACCESSION: MSBNK-RIKEN_IMS-LQB00349
RECORD_TITLE: SM d40:0; 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 kidney; TwoDicalId=1195; MgfFile=160827_Kidney_EPA_Neg_08; MgfId=2021

CH$NAME: SM d40:0
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₅H₉₃N₂O₆P
CH$EXACT_MASS: 789.2230000000001
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H93N2O6P/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/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)
CH$LINK: INCHIKEY FONAXCRWZQFJHY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:74978595

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 12.76448
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 847.6871

PK$SPLASH: splash10-00di-0000000900-6b89cd1f88264315e0d2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  78.959 139 11
  89.023 4 0
  96.973 4 0
  122.984 14 1
  141.016 6 0
  168.042 485 41
  220.141 4 0
  255.23 12 1
  281.243 24 2
  284.269 8 0
  430.985 6 0
  440.322 6 0
  451.314 20 1
  451.346 10 0
  501.531 4 0
  539.435 4 0
  604.926 4 0
  639.585 11 0
  655.541 22 1
  655.656 5 0
  668.49 4 0
  684.555 22 1
  702.554 22 1
  702.573 30 2
  728.568 11 0
  728.609 12 1
  771.145 20 1
  771.193 18 1
  771.221 16 1
  773.574 88 7
  773.643 11819 999
  773.894 18 1
  774.647 32 2
  787.66 30 2
  788.566 22 1
  788.588 36 3
  788.621 62 5
  797.629 32 2
  797.65 38 3
  797.68 19 1
  801.658 21 1
  801.688 16 1
  847.596 22 1
  847.635 57 4
  847.658 167 14
  847.681 208 17
  847.705 91 7
  847.747 18 1
//