ACCESSION: MSBNK-RIKEN_IMS-LQB00420
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 muscle; TwoDicalId=789; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=1362

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 11.51428
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 638.5715

PK$SPLASH: splash10-004i-0033090000-8f9bf99c9479e5553ab5
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  141.014 11 4
  235.207 7 2
  237.222 175 74
  242.952 7 2
  250.253 18 7
  251.233 8 3
  255.231 6 2
  263.235 111 47
  263.251 22 9
  265.253 5 2
  266.243 32 13
  266.259 7 2
  266.947 6 2
  268.264 27 11
  270.951 8 3
  277.252 5 2
  279.237 5 2
  279.268 262 112
  280.955 5 2
  281.26 5 2
  293.287 5 2
  295.297 29 12
  296.295 150 64
  297.261 12 5
  297.281 119 50
  297.309 7 2
  305.097 6 2
  308.294 16 6
  310.925 5 2
  320.296 6 2
  321.311 5 2
  322.31 922 394
  324.29 5 2
  324.922 8 3
  324.978 5 2
  336.286 14 5
  336.333 7 2
  338.276 8 3
  338.3 81 34
  338.315 43 18
  348.936 7 2
  362.956 5 2
  370.959 5 2
  406.959 6 2
  420.928 5 2
  430.94 5 2
  452.975 5 2
  474.939 9 3
  488.968 5 2
  519.509 9 3
  530.509 21 8
  530.53 114 48
  542.532 4 1
  546.5 20 8
  546.52 103 44
  548.499 13 5
  548.536 150 64
  548.554 38 16
  560.518 5 2
  560.545 7 2
  576.716 8 3
  576.86 4 1
  578.546 2337 999
  578.628 4 1
  578.907 5 2
  579.532 4 1
//