ACCESSION: MSBNK-RIKEN_IMS-LQB00039
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 lung; TwoDicalId=318; MgfFile=160901_Lung_normal_Neg_02; MgfId=1451

CH$NAME: Cer[NS] d38:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₈H₇₅NO₃
CH$EXACT_MASS: 593.574690
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+
CH$LINK: INCHIKEY XWBWIAOWSABHFI-QOSDPKFLSA-N
CH$LINK: PUBCHEM CID:6064609

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 12.27682
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 652.5837

PK$SPLASH: splash10-0006-0024090000-7abe156c35811f7ee9a5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  237.218 265 44
  237.228 203 33
  263.228 224 37
  263.239 358 59
  265.253 225 37
  266.248 110 18
  268.252 61 10
  268.271 60 10
  280.261 92 15
  282.276 70 11
  283.262 80 13
  291.262 121 20
  293.284 706 118
  308.28 215 35
  308.301 338 56
  309.312 44 7
  310.308 520 86
  311.29 378 63
  321.314 23 3
  324.273 30 5
  324.292 94 15
  335.258 41 6
  336.325 2734 457
  337.285 20 3
  352.312 236 39
  352.329 153 25
  355.456 20 3
  362.954 20 3
  364.362 20 3
  366.348 20 3
  544.511 101 16
  544.536 277 46
  544.569 60 10
  560.521 356 59
  560.545 163 27
  560.573 80 13
  562.539 530 88
  562.564 480 80
  562.604 20 3
  574.541 30 5
  592.535 1479 247
  592.561 5977 999
//