ACCESSION: MSBNK-MSSJ-MSJ00148
RECORD_TITLE: Squalene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.05.09
AUTHORS: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
COMMENT: Window width to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE was 20 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Squalene
CH$COMPOUND_CLASS: Natural product; Triterpene
CH$FORMULA: C₃₀H₅₀
CH$EXACT_MASS: 410.3913
CH$SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
CH$IUPAC: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
CH$LINK: CHEMSPIDER 553635
CH$LINK: INCHIKEY YYGNTYWPHWGJRM-AAJYLUCBSA-N
CH$LINK: LIPIDBANK IIP0042
CH$LINK: PUBCHEM CID:638072

AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity 1.7 micrometer BEH UPLC C18 column (Waters Corporation).
AC$CHROMATOGRAPHY: FLOW_RATE CG3CN:MeOH (65:35)as a mobile phase at a flow rate of 0.4 mL/min.

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 411.3985

PK$SPLASH: splash10-03dj-2930300000-c93c3c4764933ad13d3e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  69.071 204 55
  81.07 1067 288
  83.085 338.9 92
  95.086 1124 303
  97.102 328.4 89
  107.085 241.8 65
  109.102 1292 349
  111.115 191 52
  121.102 691 187
  123.117 977 264
  133.101 491.7 133
  135.117 1019 275
  137.133 1207 326
  147.12 412 111
  149.133 1398 377
  151.148 340.2 92
  159.116 202.3 55
  161.131 328.8 89
  163.148 978 264
  165.164 288 78
  175.148 606.7 164
  177.162 573.6 155
  179.179 301.5 81
  189.164 426.6 115
  191.179 614 166
  203.179 646.2 174
  205.194 354.3 96
  217.192 642.1 173
  217.201 267.5 72
  231.211 998 269
  245.223 324 87
  259.237 268.4 72
  273.259 384.8 104
  287.27 399.8 108
  301.145 243 66
  301.291 396 107
  329.319 380 103
  355.337 212 57
  409.386 236.3 64
  411.399 3693 999
  412.391 205.2 55
  412.405 736.2 199
  413.272 278.6 75
//