ACCESSION: MSBNK-RIKEN_IMS-LQB00741
RECORD_TITLE: SM d34:1; 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 kidney; TwoDicalId=22; MgfFile=160827_Kidney_normal_Neg_05; MgfId=1088

CH$NAME: SM d34:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₃₉H₇₉N₂O₆P
CH$EXACT_MASS: 702.567567
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+
CH$LINK: INCHIKEY RWKUXQNLWDTSLO-NHQGMKOOSA-N
CH$LINK: PUBCHEM CID:12049462

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 9.016301
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 761.5773

PK$SPLASH: splash10-000i-0000009000-253470a7ebd7eaaa8f22
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  78.714 52 0
  78.959 8492 30
  96.969 204 0
  122.986 990 3
  124.996 40 0
  167.52 244 0
  168.042 26281 94
  255.233 223 0
  256.232 28 0
  279.224 40 0
  280.263 40 0
  281.239 141 0
  303.223 71 0
  303.242 50 0
  325.221 63 0
  326.213 40 0
  334.992 34 0
  376.208 43 0
  384.685 40 0
  388.446 40 0
  398.565 40 0
  410.651 44 0
  431.29 72 0
  431.313 73 0
  447.29 42 0
  449.311 1702 6
  505.283 40 0
  534.466 30 0
  598.412 50 0
  598.439 256 0
  598.461 225 0
  598.486 80 0
  616.446 677 2
  616.475 1322 4
  616.527 50 0
  642.447 110 0
  642.479 234 0
  642.51 173 0
  660.526 40 0
  669.517 40 0
  674.489 60 0
  685.33 215 0
  685.353 956 3
  685.383 746 2
  685.429 121 0
  687.101 140 0
  687.153 109 0
  687.322 100 0
  687.386 229 0
  687.536 276915 999
  688.195 188 0
  688.282 72 0
  688.515 183 0
  688.553 644 2
  688.587 174 0
  689.004 90 0
  689.55 81 0
  701.576 70 0
  702.46 246 0
  702.483 939 3
  702.507 1496 5
  715.567 100 0
  729.493 101 0
  761.465 118 0
  761.521 565 2
  761.573 7639 27
  762.498 107 0
  764.593 46 0
//