ACCESSION: MSBNK-RIKEN_IMS-LQB00347
RECORD_TITLE: SM d33:1; 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 plasma; TwoDicalId=1233; MgfFile=160819_Plasma_Normal_Neg_05; MgfId=557

CH$NAME: SM d33:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₃₈H₇₇N₂O₆P
CH$EXACT_MASS: 688.551917
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+
CH$LINK: INCHIKEY RXLZIONNUYYHHW-OWWNRXNESA-N
CH$LINK: PUBCHEM CID:138257398

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 8.712486
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 747.5618

PK$SPLASH: splash10-00di-0000009000-b3035ed0c5cb052747b9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  78.958 94 25
  122.984 12 3
  168.043 337 91
  223.073 7 1
  255.23 30 8
  255.251 12 3
  281.241 35 9
  281.26 19 5
  435.29 16 4
  539.931 12 3
  602.448 22 6
  627.53 12 3
  628.449 6 1
  671.389 19 5
  672.899 6 1
  673.486 311 84
  673.529 3664 999
  673.716 7 1
  674.497 6 1
  687.515 6 1
  687.582 6 1
  688.442 10 2
  688.508 21 5
  747.478 25 6
  747.519 47 12
  747.542 34 9
  747.581 46 12
//