ACCESSION: MSBNK-RIKEN_IMS-LQB00012
RECORD_TITLE: Cer[AS] d42:1; 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=55; MgfFile=160720_brain_EPA_06_Neg__never; MgfId=2042

CH$NAME: Cer[AS] d42:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C₄₂H₈₃NO₄
CH$EXACT_MASS: 665.632205
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+
CH$LINK: INCHIKEY WAYLDHLWVYQNSQ-JMUUFCRMSA-N
CH$LINK: PUBCHEM CID:11636054

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 13.1941
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 724.6471

PK$SPLASH: splash10-03di-0011109000-88e87defe454e3cb9fa7
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  217.002 73 0
  232.961 50 0
  235.199 59 0
  237.22 1317 17
  239.22 71 0
  239.24 572 7
  246.978 50 0
  248.237 50 0
  250.235 61 0
  250.252 448 6
  250.265 194 2
  251.238 75 1
  255.229 122 1
  262.25 131 1
  262.272 50 0
  263.236 937 12
  263.258 61 0
  265.243 63 0
  266.248 1214 16
  267.233 72 0
  267.258 50 0
  268.262 2188 29
  269.248 50 0
  278.244 171 2
  280.263 775 10
  290.247 438 5
  296.259 61 0
  298.273 1092 14
  308.26 187 2
  309.311 71 0
  314.962 70 0
  326.264 122 1
  328.979 80 1
  335.334 194 2
  337.346 7279 99
  338.354 62 0
  351.366 264 3
  364.358 128 1
  365.342 2726 37
  367.346 121 1
  367.372 80 1
  372.358 60 0
  378.368 192 2
  378.386 102 1
  379.374 35 0
  382.366 1480 20
  383.352 3309 45
  390.372 1113 15
  394.361 110 1
  396.387 60 0
  406.365 153 2
  408.383 6737 91
  423.365 184 2
  423.386 82 1
  424.341 92 1
  424.378 2981 40
  426.392 951 12
  436.381 71 0
  598.585 224 3
  598.619 70 0
  614.591 90 1
  616.545 102 1
  616.596 3627 49
  616.618 750 10
  616.653 97 1
  618.622 60 0
  628.589 234 3
  628.62 91 1
  632.573 298 4
  632.601 906 12
  632.646 61 0
  634.568 112 1
  634.6 613 8
  634.618 551 7
  636.597 132 1
  636.63 204 2
  636.661 92 1
  646.567 146 1
  646.609 2569 35
  662.509 81 1
  662.526 225 3
  662.554 111 1
  662.582 71 0
  664.624 73244 999
  665.111 66 0
  665.585 64 0
  665.623 201 2
  665.641 102 1
  671.573 79 1
  724.506 23 0
  724.565 30 0
//