ACCESSION: MSBNK-RIKEN_IMS-LQB00418
RECORD_TITLE: Cer[NS] d36:1; 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=21; MgfFile=160720_brain_AA_18_Neg; MgfId=1496

CH$NAME: Cer[NS] d36:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₆H₇₁NO₃
CH$EXACT_MASS: 565.543390
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+
CH$LINK: INCHIKEY VODZWWMEJITOND-OWWNRXNESA-N
CH$LINK: PUBCHEM CID:6372196

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 10.76745
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 624.5551

PK$SPLASH: splash10-0bu0-0077090000-fee0ab01751d84e1b5a6
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  80.025 70 1
  95.048 90 1
  209.19 90 1
  219.206 60 0
  225.22 112 1
  235.205 408 6
  236.465 61 0
  237.22 14695 219
  239.227 276 4
  239.239 296 4
  248.237 63 0
  250.249 631 9
  250.26 245 3
  251.237 70 1
  255.229 245 3
  261.217 81 1
  262.403 64 0
  263.235 11722 174
  264.433 131 1
  265.251 19259 287
  268.262 2102 31
  280.26 140 2
  281.245 235 3
  281.284 1693 25
  281.413 85 1
  282.279 13601 202
  282.382 67 0
  283.251 2471 36
  283.263 8522 127
  296.286 182 2
  296.305 182 2
  298.273 867 12
  306.27 122 1
  306.286 153 2
  307.324 172 2
  307.34 157 2
  308.294 67043 999
  322.273 674 10
  323.274 93 1
  323.293 84 1
  324.29 8546 127
  326.301 284 4
  326.313 102 1
  338.302 101 1
  471.976 105 1
  477.512 53 0
  489.491 202 3
  489.517 80 1
  505.497 162 2
  514.5 111 1
  516.51 10436 155
  518.514 101 1
  528.485 60 0
  528.526 90 1
  530.846 60 0
  532.465 333 4
  532.504 8313 123
  532.861 71 1
  534.521 15751 234
  536.529 81 1
  536.55 80 1
  546.497 215 3
  546.522 550 8
  546.547 92 1
  562.726 112 1
  562.758 429 6
  562.787 122 1
  563.978 105 1
  564.413 82 1
  564.532 52634 785
  565.537 190 2
  615.352 62 0
  617.599 56 0
  624.551 90 1
//