ACCESSION: MSBNK-RIKEN_IMS-LQB00443
RECORD_TITLE: Cer[NS] d40:2; LC-ESI-QTOF; MS2
DATE: 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=198; MgfFile=160827_Kidney_normal_Neg_05; MgfId=2011

CH$NAME: Cer[NS] d40:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₀H₇₇NO₃
CH$EXACT_MASS: 620.0599999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,33,35,38-39,42-43H,3-24,26,28-32,34,36-37H2,1-2H3,(H,41,44)/b27-25+,35-33+
CH$LINK: INCHIKEY AWTNSRHUZXWBCO-MXBGQREFSA-N
CH$LINK: PUBCHEM CID:138123086

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 12.56107
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 678.6006

PK$SPLASH: splash10-014i-0017029000-de38269acfd668e3abcb
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  183.877 23 0
  235.206 2061 86
  237.222 95 3
  248.24 90 3
  249.217 16 0
  260.405 20 0
  261.218 1417 59
  264.233 306 12
  266.246 285 11
  279.232 75 3
  296.257 160 6
  319.309 50 2
  321.312 3028 127
  337.332 105 4
  337.344 168 7
  337.356 107 4
  338.264 35 1
  338.338 2379 100
  338.377 25 1
  339.322 1479 62
  339.346 112 4
  352.353 67 2
  362.321 25 1
  362.341 55 2
  363.213 62 2
  364.356 11308 475
  378.331 131 5
  379.152 35 1
  380.339 367 15
  380.353 1269 53
  382.362 73 3
  382.379 45 1
  411.012 26 1
  505.433 20 0
  543.547 41 1
  559.536 25 1
  570.521 122 5
  570.553 1361 57
  570.593 128 5
  582.561 31 1
  586.531 925 38
  586.555 1449 60
  588.536 394 16
  588.567 2866 120
  588.641 25 1
  590.575 50 2
  600.53 25 1
  600.554 70 2
  600.572 81 3
  616.581 30 1
  616.63 91 3
  618.499 55 2
  618.578 23760 999
  618.651 50 2
  618.702 26 1
  619.582 40 1
  645.603 41 1
  678.601 50 2
//