ACCESSION: MSBNK-RIKEN_IMS-LQB00357
RECORD_TITLE: SM d36:1; 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 brain; TwoDicalId=85; MgfFile=160720_brain_DHA_14_Neg; MgfId=1071

CH$NAME: SM d36:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₁H₈₃N₂O₆P
CH$EXACT_MASS: 730.598867
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
CH$LINK: INCHIKEY LKQLRGMMMAHREN-NWBJSICCSA-N
CH$LINK: PUBCHEM CID:5353953

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 9.730309
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 789.6108

PK$SPLASH: splash10-014i-0000000900-db5b33987a0dd3bc7fbb
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.954 516 5
  78.96 1179 11
  89.026 60 0
  119.034 70 0
  122.985 172 1
  152.99 81 0
  167.529 62 0
  168.042 7117 69
  179.054 43 0
  255.233 70 0
  281.24 91 0
  281.268 60 0
  282.248 93 0
  283.26 326 3
  283.271 163 1
  284.263 244 2
  324.288 40 0
  417.249 50 0
  418.242 90 0
  419.255 124 1
  420.24 40 0
  420.263 91 0
  437.272 41 0
  438.273 50 0
  449.285 50 0
  449.316 388 3
  480.328 45 0
  491.623 20 0
  533.904 20 0
  545.506 20 0
  559.514 60 0
  562.491 50 0
  562.522 84 0
  563.498 91 0
  563.524 153 1
  563.549 101 0
  580.542 20 0
  581.528 60 0
  626.489 63 0
  644.487 173 1
  644.509 236 2
  670.512 172 1
  701.505 71 0
  702.506 183 1
  702.525 347 3
  713.301 64 0
  713.321 154 1
  713.34 143 1
  713.377 60 0
  715.457 101 0
  715.575 103135 999
  716.568 246 2
  716.603 101 0
  730.492 71 0
  730.522 214 2
  730.547 346 3
  730.582 71 0
  742.558 132 1
  742.598 204 1
  743.521 60 0
  743.563 479 4
  743.593 897 8
  743.646 101 0
  789.477 91 0
  789.536 439 4
  789.608 2452 23
  789.651 196 1
  789.676 82 0
//