ACCESSION: MSBNK-RIKEN_IMS-LQB00066
RECORD_TITLE: Cer[NS] d38:1; 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=180; MgfFile=160720_brain_AA_18_Neg; MgfId=1952

CH$NAME: Cer[NS] d38:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₈H₇₅NO₃
CH$EXACT_MASS: 593.574690
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+
CH$LINK: INCHIKEY BDIIZHQNVIYLPJ-QOSDPKFLSA-N
CH$LINK: PUBCHEM CID:138125208

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 12.1937
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 652.588

PK$SPLASH: splash10-0006-0034090000-6cecdba87e7f3e621f12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  235.22 30 1
  237.224 378 20
  239.233 33 1
  250.247 50 2
  263.238 576 30
  265.252 3224 172
  266.243 71 3
  267.265 81 4
  268.269 121 6
  278.291 71 3
  281.281 224 11
  282.279 1152 61
  283.265 889 47
  291.27 1265 67
  293.273 243 12
  293.288 428 22
  294.282 214 11
  296.289 204 10
  298.275 50 2
  306.279 71 3
  307.339 87 4
  308.295 6938 370
  309.281 68 3
  309.316 61 3
  310.298 111 5
  310.314 298 15
  311.293 316 16
  324.288 1225 65
  326.305 91 4
  336.306 319 17
  336.326 2114 112
  352.299 71 3
  352.317 224 11
  352.335 81 4
  517.521 40 2
  544.543 1255 66
  544.564 326 17
  556.56 40 2
  560.505 143 7
  560.531 897 47
  560.557 541 28
  562.557 2349 125
  564.593 44 2
  574.56 183 9
  590.697 140 7
  592.426 35 1
  592.503 97 5
  592.565 18741 999
  593.57 91 4
//