ACCESSION: MSBNK-RIKEN_IMS-LQB00419
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 lung; TwoDicalId=176; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1363

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 10.8503
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 624.5541

PK$SPLASH: splash10-03di-0053090000-ff8f5053243746b71e8a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  235.203 60 4
  237.21 448 34
  237.224 1346 104
  239.235 90 7
  250.255 183 14
  253.249 90 7
  254.229 61 4
  254.247 336 26
  255.232 193 15
  263.236 805 62
  263.255 52 4
  265.252 2021 157
  266.258 101 7
  268.251 133 10
  268.272 115 8
  280.261 1397 108
  281.291 183 14
  282.261 163 12
  282.279 836 65
  282.297 144 11
  283.263 768 59
  291.268 419 32
  294.278 70 5
  296.244 142 11
  296.261 184 14
  296.294 80 6
  298.275 93 7
  306.281 62 4
  308.294 5287 411
  322.293 65 5
  324.276 173 13
  324.287 480 37
  324.297 143 11
  324.302 133 10
  336.313 60 4
  505.496 30 2
  516.471 91 7
  516.512 1001 77
  516.552 91 7
  532.483 367 28
  532.507 715 55
  532.523 327 25
  533.511 30 2
  534.486 204 15
  534.519 1713 133
  546.506 80 6
  546.536 45 3
  562.745 91 7
  564.46 106 8
  564.532 12836 999
//