MassBank Record: MSBNK-RIKEN_NPDepo-NGA00364
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00364
RECORD_TITLE: Androst-5-ene-3,17-diol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: The sterols, Androstanes
CH$NAME: Androst-5-ene-3,17-diol
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C19H30O2
CH$EXACT_MASS: 290.4498
CH$SMILES: C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2O
CH$IUPAC: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13?,14?,15?,16?,17?,18-,19-/m0/s1
CH$LINK: CAS
19793-20-5
CH$LINK: CHEMSPIDER
194034
CH$LINK: INCHIKEY
QADHLRWLCPCEKT-JRQDRJMYSA-N
CH$LINK: PUBCHEM
CID:44135378
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 POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006y-3910000000-dd793dfaba5eaa840e16
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
55.0 4.4 4
55.1 7.18 7
55.2 9.53 9
55.3 10.28 10
55.4 8.91 8
55.5 6.42 6
66.4 2.7 2
66.5 5.32 5
66.6 9.77 9
66.7 14.92 14
66.8 19.56 19
66.9 22.52 22
67.0 22.23 22
67.1 17.74 17
67.2 10.83 10
67.3 5.17 5
68.9 3.95 3
69.0 8.68 8
69.1 13.14 13
69.2 12.79 12
69.3 8.07 8
69.4 3.28 3
80.5 2.83 2
80.6 5.33 5
80.7 11.71 11
80.8 23.37 23
80.9 38.02 37
81.0 46.78 46
81.1 40.91 40
81.2 23.39 23
81.3 7.41 7
90.6 4.11 4
90.7 7.36 7
90.8 13.7 13
90.9 20.02 19
91.0 21.4 21
91.1 16.16 16
91.2 8.12 8
94.6 3.88 3
94.7 7.85 7
94.8 14.22 14
94.9 21.15 21
95.0 24.68 24
95.1 21.99 21
95.2 15.1 15
95.3 9.13 9
95.4 6.64 6
95.5 5.84 5
118.5 3.99 3
118.6 5.14 5
118.7 9.14 9
118.8 16.74 16
118.9 24.01 23
119.0 25.06 25
119.1 18.57 18
119.2 9.37 9
119.3 3.0 2
130.5 2.88 2
130.6 5.11 5
130.7 8.28 8
130.8 10.92 10
130.9 11.21 11
131.0 8.89 8
131.1 5.95 5
144.4 0.56 0
144.5 8.66 8
144.6 28.12 28
144.7 55.24 55
144.8 79.92 79
144.9 93.32 93
145.0 91.68 91
145.1 74.92 74
145.2 47.97 47
145.3 21.57 21
145.4 5.59 5
146.5 2.8 2
146.6 6.14 6
146.7 12.46 12
146.8 20.43 20
146.9 26.2 26
147.0 27.39 27
147.1 26.24 26
147.2 25.48 25
147.3 23.47 23
147.4 17.32 17
147.5 8.79 8
156.7 3.32 3
156.8 8.39 8
156.9 16.55 16
157.0 24.43 24
157.1 26.93 26
157.2 21.67 21
157.3 12.23 12
157.4 5.13 5
158.4 5.45 5
158.5 8.7 8
158.6 12.63 12
158.7 15.12 15
158.8 15.31 15
158.9 13.55 13
172.5 1.84 1
172.6 5.75 5
172.7 16.43 16
172.8 32.54 32
172.9 47.47 47
173.0 53.72 53
173.1 48.46 48
173.2 34.85 34
173.3 19.3 19
173.4 7.71 7
198.7 3.86 3
198.8 9.17 9
198.9 18.5 18
199.0 27.74 27
199.1 30.67 30
199.2 24.17 24
199.3 12.31 12
199.4 2.99 2
254.7 1.92 1
254.8 3.51 3
254.9 7.52 7
255.0 16.48 16
255.1 30.93 30
255.2 44.72 44
255.3 47.55 47
255.4 35.7 35
255.5 17.41 17
255.6 4.25 4
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