ACCESSION: MSBNK-RIKEN_IMS-LQB00348
RECORD_TITLE: SM d38:0; 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 lung; TwoDicalId=2174; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=1487

CH$NAME: SM d38:0
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₃H₈₉N₂O₆P
CH$EXACT_MASS: 761.169
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)
CH$LINK: INCHIKEY UGRZESKDAPEULH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:74978593

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 11.30204
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 819.6533

PK$SPLASH: splash10-0002-0000000900-042d48c08d59bfa2fb6b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  122.984 10 2
  168.03 30 8
  168.037 82 23
  168.043 70 19
  168.048 60 17
  255.228 15 4
  281.243 15 4
  327.229 35 9
  426.534 13 3
  627.493 85 24
  627.512 35 9
  627.53 90 25
  674.541 20 5
  744.591 25 7
  745.544 35 9
  745.586 484 137
  745.596 864 245
  745.624 3520 999
  759.573 40 11
  759.597 25 7
  759.634 75 21
  760.577 50 14
  773.602 25 7
  775.609 20 5
  819.586 40 11
  819.605 35 9
  819.651 60 17
  819.679 40 11
  819.698 25 7
//