ACCESSION: MSBNK-RIKEN_NPDepo-NGA04326
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids

CH$NAME: Pseudojervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₃H₄₉NO₈
CH$EXACT_MASS: 587.7604
CH$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4C[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12OC1C[C@H](C)CN[C@H]1[C@H]2C
CH$IUPAC: InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21?,22?,23+,25+,26-,27+,29-,30+,31?,32-,33-/m0/s1
CH$LINK: CAS 36069-05-3
CH$LINK: CHEMSPIDER 16735984
CH$LINK: INCHIKEY HYDDDNUKNMMWBD-ORIQALLGSA-N
CH$LINK: PUBCHEM CID:16396498

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-001i-5094054000-ff7d65e5518296bb1a77
PK$NUM_PEAK: 639
PK$PEAK: m/z int. rel.int.
  50.7 1.64 1
  50.8 3.54 3
  50.9 4.81 4
  51.0 4.96 4
  51.1 4.31 4
  51.2 3.75 3
  51.3 4.04 4
  51.4 4.78 4
  51.5 4.77 4
  51.6 3.76 3
  51.7 3.09 3
  51.8 3.82 3
  51.9 5.13 5
  52.0 5.33 5
  52.1 4.09 4
  52.2 2.72 2
  52.3 2.36 2
  52.4 2.8 2
  52.5 3.11 3
  52.6 2.95 2
  52.7 2.65 2
  52.8 2.49 2
  52.9 2.48 2
  53.0 2.58 2
  53.1 2.85 2
  53.2 3.32 3
  53.3 3.88 3
  53.4 4.33 4
  53.5 4.34 4
  53.6 3.73 3
  53.7 2.84 2
  53.8 2.37 2
  53.9 2.69 2
  54.0 3.44 3
  54.1 3.98 3
  54.2 4.04 4
  54.3 3.85 3
  54.4 3.74 3
  54.5 3.78 3
  54.6 3.89 3
  54.7 4.03 4
  54.8 4.23 4
  54.9 4.46 4
  55.0 4.57 4
  55.1 4.5 4
  55.2 4.34 4
  55.3 4.14 4
  55.4 3.96 3
  55.5 3.95 3
  55.6 4.12 4
  55.7 4.24 4
  55.8 4.07 4
  55.9 3.85 3
  56.0 3.99 3
  56.1 4.29 4
  56.2 4.24 4
  56.3 3.87 3
  56.4 3.84 3
  56.5 4.5 4
  56.6 5.3 5
  56.7 5.36 5
  56.8 4.44 4
  56.9 3.3 3
  57.0 2.93 2
  57.1 3.72 3
  57.2 5.09 5
  57.3 6.11 6
  57.4 6.26 6
  57.5 5.85 5
  57.6 5.35 5
  57.7 4.79 4
  57.8 3.96 3
  57.9 3.15 3
  58.0 3.03 3
  58.1 3.73 3
  58.2 4.75 4
  58.3 5.39 5
  58.4 5.32 5
  58.5 4.88 4
  58.6 4.68 4
  58.7 4.91 4
  58.8 4.91 4
  58.9 4.21 4
  59.0 3.4 3
  59.1 3.48 3
  59.2 4.48 4
  59.3 5.31 5
  59.4 5.06 5
  59.5 4.09 4
  59.6 3.57 3
  59.7 4.02 4
  59.8 4.76 4
  59.9 4.74 4
  60.0 3.87 3
  60.1 2.92 2
  60.2 2.59 2
  60.3 3.0 2
  60.4 3.82 3
  60.5 4.52 4
  60.6 4.61 4
  60.7 4.01 4
  60.8 3.22 3
  60.9 3.04 3
  61.0 3.7 3
  61.1 4.64 4
  61.2 5.0 4
  61.3 4.47 4
  61.4 3.49 3
  61.5 2.81 2
  61.6 2.83 2
  61.7 3.36 3
  61.8 3.9 3
  61.9 3.99 3
  62.0 3.43 3
  62.1 2.36 2
  62.2 1.37 1
  62.3 1.37 1
  62.4 2.75 2
  62.5 4.76 4
  62.6 5.95 5
  62.7 5.63 5
  119.8 3.54 3
  119.9 4.92 4
  120.0 6.09 6
  120.1 6.51 6
  120.2 5.89 5
  120.3 4.39 4
  252.7 0.95 0
  252.8 2.79 2
  252.9 4.5 4
  253.0 5.08 5
  253.1 4.42 4
  253.2 3.28 3
  253.3 2.44 2
  253.4 2.24 2
  253.5 2.63 2
  253.6 3.32 3
  253.7 3.71 3
  253.8 3.34 3
  253.9 2.36 2
  254.0 1.72 1
  254.1 2.26 2
  254.2 3.88 3
  254.3 5.43 5
  254.4 5.76 5
  254.5 4.91 4
  254.6 3.8 3
  254.7 3.04 3
  254.8 2.58 2
  254.9 2.38 2
  255.0 2.67 2
  255.1 3.4 3
  255.2 4.1 4
  255.3 4.28 4
  255.4 3.87 3
  255.5 3.26 3
  255.6 2.88 2
  255.7 2.89 2
  255.8 3.13 3
  255.9 3.3 3
  256.0 3.24 3
  256.1 3.22 3
  256.2 3.55 3
  256.3 4.24 4
  256.4 4.86 4
  256.5 4.95 4
  256.6 4.57 4
  256.7 4.15 4
  256.8 3.97 3
  256.9 3.8 3
  257.0 3.41 3
  257.1 3.11 3
  257.2 3.41 3
  257.3 4.32 4
  257.4 5.01 5
  257.5 4.78 4
  257.6 3.88 3
  257.7 3.32 3
  257.8 3.65 3
  257.9 4.4 4
  258.0 4.87 4
  258.1 4.85 4
  258.2 4.52 4
  258.3 4.06 4
  258.4 3.8 3
  258.5 4.07 4
  258.6 4.85 4
  258.7 5.67 5
  258.8 6.06 6
  258.9 5.72 5
  259.0 4.82 4
  259.1 4.01 4
  259.2 4.04 4
  259.3 4.91 4
  259.4 5.72 5
  259.5 5.61 5
  259.6 4.63 4
  259.7 3.4 3
  259.8 2.66 2
  259.9 2.68 2
  260.0 3.25 3
  260.1 3.95 3
  260.2 4.51 4
  260.3 4.87 4
  260.4 5.0 4
  260.5 4.67 4
  260.6 3.95 3
  260.7 3.33 3
  260.8 3.35 3
  260.9 3.98 3
  261.0 4.64 4
  261.1 4.79 4
  261.2 4.44 4
  261.3 4.0 3
  261.4 3.84 3
  261.5 3.84 3
  261.6 3.69 3
  261.7 3.35 3
  261.8 3.06 3
  261.9 3.11 3
  262.0 3.57 3
  262.1 4.17 4
  262.2 4.48 4
  262.3 4.24 4
  262.4 3.68 3
  262.5 3.26 3
  262.6 3.06 3
  262.7 2.79 2
  262.8 2.42 2
  262.9 2.42 2
  263.0 3.1 3
  263.1 4.08 4
  263.2 4.54 4
  263.3 4.16 4
  263.4 3.46 3
  263.5 3.0 2
  263.6 2.95 2
  263.7 3.4 3
  263.8 4.36 4
  263.9 5.26 5
  264.0 5.24 5
  264.1 4.2 4
  264.2 3.13 3
  264.3 3.03 3
  264.4 3.86 3
  264.5 4.68 4
  264.6 4.66 4
  264.7 3.99 3
  264.8 3.52 3
  264.9 3.62 3
  265.0 3.7 3
  265.1 3.18 3
  265.2 2.5 2
  265.3 2.54 2
  265.4 3.44 3
  265.5 4.42 4
  265.6 4.62 4
  265.7 4.01 4
  265.8 3.23 3
  265.9 2.84 2
  266.0 3.0 2
  266.1 3.64 3
  266.2 4.61 4
  266.3 5.31 5
  266.4 5.09 5
  266.5 4.07 4
  266.6 3.13 3
  266.7 2.78 2
  266.8 2.84 2
  266.9 3.1 3
  267.0 3.63 3
  267.1 4.19 4
  267.2 4.2 4
  267.3 3.68 3
  267.4 3.31 3
  267.5 3.56 3
  267.6 4.07 4
  267.7 4.23 4
  267.8 3.84 3
  267.9 3.2 3
  268.0 2.89 2
  268.1 3.21 3
  268.2 3.88 3
  268.3 4.3 4
  268.4 4.22 4
  268.5 3.98 3
  268.6 3.92 3
  268.7 3.91 3
  268.8 3.6 3
  268.9 2.97 2
  269.0 2.52 2
  269.1 2.78 2
  269.2 3.72 3
  269.3 4.65 4
  269.4 4.95 4
  269.5 4.51 4
  269.6 3.77 3
  269.7 3.1 3
  269.8 2.79 2
  269.9 3.13 3
  270.0 4.0 3
  270.1 4.71 4
  270.2 4.41 4
  270.3 3.15 3
  270.4 1.79 1
  270.5 1.28 1
  270.6 1.82 1
  270.7 2.78 2
  270.8 3.3 3
  270.9 3.02 3
  271.0 2.38 2
  271.1 2.05 2
  271.2 2.28 2
  271.3 2.89 2
  271.4 3.7 3
  271.5 4.63 4
  271.6 5.32 5
  271.7 5.18 5
  271.8 4.2 4
  271.9 3.15 3
  272.0 2.7 2
  272.1 2.74 2
  272.2 2.82 2
  272.3 2.77 2
  272.4 2.73 2
  272.5 2.61 2
  272.6 2.46 2
  272.7 2.52 2
  272.8 2.92 2
  272.9 3.35 3
  273.0 3.55 3
  273.1 3.7 3
  273.2 4.19 4
  273.3 4.88 4
  273.4 5.24 5
  273.5 4.96 4
  273.6 4.36 4
  273.7 3.94 3
  273.8 3.96 3
  273.9 4.2 4
  274.0 4.25 4
  274.1 3.89 3
  274.2 3.38 3
  274.3 3.28 3
  274.4 3.76 3
  274.5 4.45 4
  274.6 4.82 4
  274.7 4.74 4
  274.8 4.61 4
  274.9 4.88 4
  275.0 5.6 5
  275.1 6.28 6
  275.2 6.33 6
  275.3 5.46 5
  302.5 1.94 1
  302.6 3.72 3
  302.7 5.4 5
  302.8 5.97 5
  302.9 5.16 5
  303.0 3.72 3
  303.1 2.75 2
  303.2 2.75 2
  303.3 3.32 3
  303.4 3.78 3
  303.5 3.85 3
  303.6 3.55 3
  303.7 3.09 3
  303.8 2.83 2
  303.9 3.14 3
  304.0 3.8 3
  304.1 4.19 4
  304.2 3.97 3
  304.3 3.53 3
  304.4 3.46 3
  304.5 3.9 3
  304.6 4.48 4
  304.7 4.82 4
  304.8 5.02 5
  304.9 5.29 5
  305.0 5.58 5
  305.1 5.57 5
  305.2 5.35 5
  305.3 5.36 5
  305.4 5.68 5
  305.5 5.91 5
  305.6 5.58 5
  305.7 4.77 4
  305.8 3.93 3
  305.9 3.51 3
  306.0 3.71 3
  306.1 4.41 4
  306.2 5.33 5
  306.3 5.81 5
  306.4 5.31 5
  306.5 4.07 4
  306.6 3.18 3
  306.7 3.38 3
  306.8 4.24 4
  306.9 4.78 4
  307.0 4.47 4
  307.1 3.78 3
  307.2 3.47 3
  307.3 3.84 3
  307.4 4.54 4
  307.5 4.94 4
  307.6 4.84 4
  307.7 4.46 4
  307.8 3.98 3
  307.9 3.44 3
  308.0 3.07 3
  308.1 3.15 3
  308.2 3.68 3
  308.3 4.31 4
  308.4 4.78 4
  308.5 5.13 5
  308.6 5.34 5
  308.7 5.08 5
  308.8 4.29 4
  308.9 3.41 3
  309.0 3.03 3
  309.1 3.25 3
  309.2 3.52 3
  309.3 3.23 3
  309.4 2.55 2
  309.5 2.27 2
  309.6 2.73 2
  309.7 3.36 3
  309.8 3.57 3
  309.9 3.56 3
  310.0 3.66 3
  310.1 3.79 3
  310.2 3.74 3
  310.3 3.68 3
  310.4 3.83 3
  310.5 4.15 4
  310.6 4.41 4
  310.7 4.45 4
  310.8 4.18 4
  310.9 3.52 3
  311.0 2.72 2
  311.1 2.28 2
  311.2 2.4 2
  311.3 2.77 2
  311.4 2.82 2
  311.5 2.37 2
  311.6 1.9 1
  311.7 2.0 1
  311.8 2.61 2
  311.9 3.04 3
  312.0 2.86 2
  312.1 2.56 2
  312.2 2.97 2
  312.3 4.12 4
  312.4 5.12 5
  312.5 5.17 5
  312.6 4.28 4
  312.7 3.11 3
  312.8 2.28 2
  312.9 1.91 1
  313.0 1.87 1
  313.1 1.91 1
  313.2 1.98 1
  313.3 2.15 2
  313.4 2.49 2
  313.5 2.99 2
  313.6 3.6 3
  313.7 4.05 4
  313.8 3.97 3
  313.9 3.29 3
  314.0 2.57 2
  314.1 2.62 2
  314.2 3.53 3
  314.3 4.5 4
  314.4 4.89 4
  314.5 4.92 4
  314.6 5.1 5
  314.7 5.16 5
  314.8 4.41 4
  532.2 2.02 2
  532.3 4.12 4
  532.4 5.84 5
  532.5 6.33 6
  532.6 5.52 5
  532.7 4.01 4
  532.8 2.85 2
  532.9 2.76 2
  533.0 3.52 3
  533.1 4.18 4
  533.2 4.14 4
  533.3 3.58 3
  533.4 3.1 3
  533.5 3.08 3
  533.6 3.46 3
  533.7 3.84 3
  533.8 3.97 3
  533.9 3.89 3
  534.0 3.84 3
  534.1 3.79 3
  534.2 3.44 3
  534.3 2.65 2
  534.4 1.83 1
  534.5 1.84 1
  534.6 2.95 2
  534.7 4.32 4
  534.8 4.9 4
  534.9 4.65 4
  535.0 4.29 4
  535.1 4.15 4
  535.2 4.06 4
  535.3 3.98 3
  535.4 4.09 4
  535.5 4.42 4
  535.6 4.59 4
  535.7 4.24 4
  535.8 3.54 3
  535.9 2.99 2
  536.0 2.86 2
  536.1 2.85 2
  536.2 2.7 2
  536.3 2.65 2
  536.4 3.11 3
  536.5 3.94 3
  536.6 4.62 4
  536.7 4.88 4
  536.8 4.7 4
  536.9 4.25 4
  537.0 3.77 3
  537.1 3.49 3
  537.2 3.5 3
  537.3 3.7 3
  537.4 4.18 4
  537.5 5.04 5
  537.6 5.98 5
  537.7 6.13 6
  538.1 3.77 3
  538.2 5.9 5
  538.3 7.18 7
  538.4 6.86 6
  538.5 5.63 5
  538.6 4.8 4
  538.7 5.1 5
  538.8 6.1 6
  538.9 6.76 6
  539.0 6.53 6
  539.1 5.81 5
  539.2 5.14 5
  539.3 4.66 4
  539.4 4.45 4
  539.5 4.76 4
  539.6 5.44 5
  539.7 5.85 5
  539.8 5.49 5
  539.9 4.74 4
  540.0 4.2 4
  540.1 4.0 3
  540.2 3.96 3
  540.3 4.07 4
  540.4 4.34 4
  540.5 4.47 4
  540.6 4.1 4
  540.7 3.47 3
  540.8 3.27 3
  540.9 3.78 3
  541.0 4.42 4
  541.1 4.54 4
  541.2 4.15 4
  541.3 3.73 3
  541.4 3.64 3
  541.5 3.83 3
  541.6 4.16 4
  541.7 4.6 4
  541.8 5.04 5
  541.9 5.21 5
  542.0 5.03 5
  542.1 4.81 4
  542.2 4.79 4
  542.3 4.75 4
  542.4 4.57 4
  542.5 4.37 4
  542.6 4.17 4
  542.7 3.7 3
  542.8 3.01 3
  542.9 2.69 2
  543.0 3.02 3
  543.1 3.57 3
  543.2 3.72 3
  543.3 3.36 3
  543.4 2.91 2
  543.5 2.79 2
  543.6 3.1 3
  543.7 3.67 3
  543.8 4.23 4
  543.9 4.4 4
  544.0 3.94 3
  544.1 3.12 3
  544.2 2.64 2
  544.3 2.86 2
  544.4 3.48 3
  544.5 4.1 4
  544.6 4.71 4
  544.7 5.37 5
  544.8 5.67 5
  544.9 5.08 5
  545.0 3.7 3
  631.4 0.44 0
  631.5 2.72 2
  631.6 11.75 11
  631.7 31.32 31
  631.8 58.38 58
  631.9 77.66 77
  632.0 73.78 73
  632.1 51.0 50
  632.2 30.61 30
  662.0 2.64 2
  662.1 4.33 4
  662.2 5.89 5
  662.3 6.09 6
  662.4 4.91 4
  662.5 3.51 3
  662.6 3.15 3
  662.7 4.13 4
  662.8 5.64 5
  662.9 6.54 6
  663.0 6.4 6
  663.1 5.7 5
  663.2 5.05 5
  663.3 4.59 4
  663.4 4.24 4
  663.5 4.24 4
  663.6 4.89 4
  663.7 5.97 5
  663.8 6.67 6
  663.9 6.43 6
  664.0 5.35 5
  682.9 3.61 3
  683.0 5.12 5
  683.1 6.39 6
  683.2 6.54 6
  683.3 5.18 5
//