ACCESSION: MSBNK-RIKEN_IMS-LQB00756
RECORD_TITLE: SM d42:1; 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 lung; TwoDicalId=16; MgfFile=160901_Lung_AA_Neg_20; MgfId=1683

CH$NAME: SM d42:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₅N₂O₆P
CH$EXACT_MASS: 814.692767
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H95N2O6P/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/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+
CH$LINK: INCHIKEY QEDPUVGSSDPBMD-OGSMZCTISA-N
CH$LINK: PUBCHEM CID:13832235

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 13.07366
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 873.7018

PK$SPLASH: splash10-0002-0000000900-36cfd4ce0b095ccf1ac0
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  78.958 997 8
  96.97 60 0
  122.986 182 1
  149.046 31 0
  168.043 4422 36
  179.055 41 0
  367.362 60 0
  383.356 35 0
  431.313 30 0
  441.359 30 0
  449.301 110 0
  449.324 152 1
  450.116 24 0
  464.021 30 0
  493.224 27 0
  648.622 30 0
  649.638 43 0
  650.604 40 0
  650.641 101 0
  651.608 110 0
  651.658 111 0
  665.64 30 0
  710.598 71 0
  728.553 60 0
  728.609 173 1
  754.606 151 1
  797.099 141 1
  797.134 92 0
  797.156 183 1
  797.211 70 0
  799.494 84 0
  799.663 121347 999
  800.095 57 0
  800.657 344 2
  800.699 105 0
  801.253 63 0
  811.674 200 1
  812.684 46 0
  813.641 131 1
  813.668 612 5
  813.692 520 4
  813.737 131 1
  814.572 102 0
  814.622 959 7
  827.678 60 0
  873.643 227 1
  873.7 4701 38
  873.789 40 0
//