ACCESSION: MSBNK-RIKEN_IMS-LQB00447
RECORD_TITLE: Cer[NS] d42:4; 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=1112; MgfFile=160827_Kidney_AA_Neg_18; MgfId=1885

CH$NAME: Cer[NS] d42:4
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₇₇NO₃
CH$EXACT_MASS: 643.590340
CH$SMILES: CCCCCCCCC\C=C\CC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11,13,27,29,35,37,40-41,44-45H,3-4,6,8-10,12,14-26,28,30-34,36,38-39H2,1-2H3,(H,43,46)/b7-5-,13-11-,29-27+,37-35+
CH$LINK: INCHIKEY QMPJMPWWIPZEKC-AREXDUQASA-N
CH$LINK: PUBCHEM CID:138245482

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 11.40854
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 702.5989

PK$SPLASH: splash10-0006-0014009000-b8e5244aeadfdc52b694
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  141.013 8 1
  216.999 42 8
  219.207 9 1
  232.962 14 2
  233.213 17 3
  235.205 388 76
  237.228 12 2
  246.979 24 4
  248.242 26 5
  255.229 17 3
  261.22 292 57
  264.233 48 9
  266.236 10 1
  266.252 58 11
  283.263 10 1
  296.26 22 4
  314.971 24 4
  327.294 12 2
  328.973 21 4
  345.313 286 56
  361.343 15 2
  362.337 312 61
  363.29 10 1
  363.31 96 18
  363.328 245 48
  363.354 12 2
  368.989 9 1
  374.992 54 10
  386.351 10 1
  388.354 1975 390
  396.965 13 2
  402.329 18 3
  404.348 289 57
  406.359 14 2
  410.975 12 2
  567.547 8 1
  583.528 8 1
  594.517 14 2
  594.545 154 30
  594.564 70 13
  594.583 54 10
  610.529 72 14
  610.555 220 43
  612.518 36 7
  612.538 60 11
  612.566 406 80
  612.596 62 12
  624.548 18 3
  624.578 14 2
  640.526 12 2
  640.573 9 1
  642.502 28 5
  642.575 5062 999
  643.576 18 3
  700.905 4 0
  702.4 4 0
  702.503 4 0
  702.593 17 3
//