ACCESSION: MSBNK-RIKEN_IMS-LQB00422
RECORD_TITLE: Cer[NS] d37:1; 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=1309; MgfFile=160720_brain_AA_18_Neg; MgfId=1736

CH$NAME: Cer[NS] d37:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₇H₇₃NO₃
CH$EXACT_MASS: 579.559040
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-36,39-40H,3-29,31,33-34H2,1-2H3,(H,38,41)/b32-30+
CH$LINK: INCHIKEY SNMLDULQFHAZRC-NHQGMKOOSA-N
CH$LINK: PUBCHEM CID:21579669

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 11.42172
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 638.5731

PK$SPLASH: splash10-004i-0033090000-08d4eafcd3afa629169c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  237.219 125 73
  251.235 50 29
  263.243 70 40
  265.252 75 43
  266.249 26 15
  268.262 30 17
  277.255 40 23
  279.266 167 97
  282.28 60 35
  283.267 25 14
  295.298 30 17
  296.296 100 58
  297.28 81 47
  308.293 207 120
  310.271 10 5
  310.322 10 5
  322.272 20 11
  322.311 475 277
  322.851 10 5
  324.29 30 17
  336.326 30 17
  338.302 50 29
  338.316 55 32
  350.345 20 11
  506.315 20 11
  519.485 10 5
  530.507 60 35
  530.534 90 52
  546.522 85 49
  548.529 157 91
  548.572 40 23
  560.549 10 5
  576.724 15 8
  578.503 35 20
  578.546 1712 999
//